1-[3-(4-acetylpiperazine-1-carbonyl)-5-tert-butylthiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea

C164H205N31O18S5 — CID 159028353

IUPAC1-[3-(4-acetylpiperazine-1-carbonyl)-5-tert-butylthiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea
SMILESCC(=O)N1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2ccc(C)c(-c3cccnc3)c2)CC1.CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(-c3ccc(OCCCc4ccccn4)nc3)c2)s1.CN1CCN(CCCOc2ccc(-c3cccc(NC(=O)Nc4sc(C(C)(C)C)cc4C(=O)N4CCNC(=O)C4(C)C)c3)cn2)CC1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(CN2CCOCC2)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(N2CCN(C)CC2)cn1
InChIInChI=1S/C35H47N7O4S.C35H40N6O4S.C33H43N7O3S.C33H42N6O4S.C28H33N5O3S/c1-34(2,3)28-22-27(31(43)42-15-13-36-32(44)35(42,4)5)30(47-28)39-33(45)38-26-10-7-9-24(21-26)25-11-12-29(37-23-25)46-20-8-14-41-18-16-40(6)17-19-41;1-34(2,3)28-21-27(31(42)41-18-17-37-32(43)35(41,4)5)30(46-28)40-33(44)39-26-12-8-10-23(20-26)24-14-15-29(38-22-24)45-19-9-13-25-11-6-7-16-36-25;1-21-8-9-22(18-24(21)26-11-10-23(20-35-26)39-16-14-38(7)15-17-39)36-31(43)37-28-25(19-27(44-28)32(2,3)4)29(41)40-13-12-34-30(42)33(40,5)6;1-21-7-9-23(17-25(21)22-8-10-24(35-19-22)20-38-13-15-43-16-14-38)36-31(42)37-28-26(18-27(44-28)32(2,3)4)29(40)39-12-11-34-30(41)33(39,5)6;1-18-8-9-21(15-22(18)20-7-6-10-29-17-20)30-27(36)31-25-23(16-24(37-25)28(3,4)5)26(35)33-13-11-32(12-14-33)19(2)34/h7,9-12,21-23H,8,13-20H2,1-6H3,(H,36,44)(H2,38,39,45);6-8,10-12,14-16,20-22H,9,13,17-19H2,1-5H3,(H,37,43)(H2,39,40,44);8-11,18-20H,12-17H2,1-7H3,(H,34,42)(H2,36,37,43);7-10,17-19H,11-16,20H2,1-6H3,(H,34,41)(H2,36,37,42);6-10,15-17H,11-14H2,1-5H3,(H2,30,31,36)
InChIKeyJUOFJNWQQCQXPY-UHFFFAOYSA-N
MW3058.98 g/mol
LogP27.40
Rot. Bonds33

About 1-[3-(4-acetylpiperazine-1-carbonyl)-5-tert-butylthiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea

1-[3-(4-acetylpiperazine-1-carbonyl)-5-tert-butylthiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea (PubChem CID 159028353) has the molecular formula C164H205N31O18S5 and a molecular weight of 3058.98 g/mol. Its IUPAC name is 1-[3-(4-acetylpiperazine-1-carbonyl)-5-tert-butylthiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-acetylpiperazine-1-carbonyl)-5-tert-butylthiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea
PubChem CID159028353
Molecular FormulaC164H205N31O18S5
Molecular Weight3058.98 g/mol
Exact Mass3056.47
IUPAC Name1-[3-(4-acetylpiperazine-1-carbonyl)-5-tert-butylthiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea
SMILESCC(=O)N1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2ccc(C)c(-c3cccnc3)c2)CC1.CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(-c3ccc(OCCCc4ccccn4)nc3)c2)s1.CN1CCN(CCCOc2ccc(-c3cccc(NC(=O)Nc4sc(C(C)(C)C)cc4C(=O)N4CCNC(=O)C4(C)C)c3)cn2)CC1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(CN2CCOCC2)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(N2CCN(C)CC2)cn1
InChIInChI=1S/C35H47N7O4S.C35H40N6O4S.C33H43N7O3S.C33H42N6O4S.C28H33N5O3S/c1-34(2,3)28-22-27(31(43)42-15-13-36-32(44)35(42,4)5)30(47-28)39-33(45)38-26-10-7-9-24(21-26)25-11-12-29(37-23-25)46-20-8-14-41-18-16-40(6)17-19-41;1-34(2,3)28-21-27(31(42)41-18-17-37-32(43)35(41,4)5)30(46-28)40-33(44)39-26-12-8-10-23(20-26)24-14-15-29(38-22-24)45-19-9-13-25-11-6-7-16-36-25;1-21-8-9-22(18-24(21)26-11-10-23(20-35-26)39-16-14-38(7)15-17-39)36-31(43)37-28-25(19-27(44-28)32(2,3)4)29(41)40-13-12-34-30(42)33(40,5)6;1-21-7-9-23(17-25(21)22-8-10-24(35-19-22)20-38-13-15-43-16-14-38)36-31(42)37-28-26(18-27(44-28)32(2,3)4)29(40)39-12-11-34-30(41)33(39,5)6;1-18-8-9-21(15-22(18)20-7-6-10-29-17-20)30-27(36)31-25-23(16-24(37-25)28(3,4)5)26(35)33-13-11-32(12-14-33)19(2)34/h7,9-12,21-23H,8,13-20H2,1-6H3,(H,36,44)(H2,38,39,45);6-8,10-12,14-16,20-22H,9,13,17-19H2,1-5H3,(H,37,43)(H2,39,40,44);8-11,18-20H,12-17H2,1-7H3,(H,34,42)(H2,36,37,43);7-10,17-19H,11-16,20H2,1-6H3,(H,34,41)(H2,36,37,42);6-10,15-17H,11-14H2,1-5H3,(H2,30,31,36)
InChIKeyJUOFJNWQQCQXPY-UHFFFAOYSA-N
XLogP27.40
TPSA565.14 Ų
H-Bond Donors14
H-Bond Acceptors34
Rotatable Bonds33
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003058.98
LogP ≤ 527.40
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-(4-acetylpiperazine-1-carbonyl)-5-tert-butylthiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea
CID 44820347
1-[5-Tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[5-morpholin-4-yl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;bis(1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-oxazol-5-yl]urea);1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]urea
CID 158526038
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(2-fluoro-4-pyridinyl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-pyridin-4-ylphenyl)urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea
CID 162045330
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea
CID 44817856
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea
CID 44817859
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea
CID 44818209
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea
CID 44818210
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea
CID 44818211
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methylphenyl]urea
CID 44818391
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea
CID 44818574
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea
CID 44820345
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea
CID 44820346

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-acetylpiperazine-1-carbonyl)-5-tert-butylthiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea?
The IUPAC name of 1-[3-(4-acetylpiperazine-1-carbonyl)-5-tert-butylthiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea (CID 159028353) is 1-[3-(4-acetylpiperazine-1-carbonyl)-5-tert-butylthiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea.
What is the SMILES notation for 1-[3-(4-acetylpiperazine-1-carbonyl)-5-tert-butylthiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea?
The canonical SMILES for 1-[3-(4-acetylpiperazine-1-carbonyl)-5-tert-butylthiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea is CC(=O)N1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2ccc(C)c(-c3cccnc3)c2)CC1.CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(-c3ccc(OCCCc4ccccn4)nc3)c2)s1.CN1CCN(CCCOc2ccc(-c3cccc(NC(=O)Nc4sc(C(C)(C)C)cc4C(=O)N4CCNC(=O)C4(C)C)c3)cn2)CC1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(CN2CCOCC2)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(N2CCN(C)CC2)cn1.
What is the InChIKey of 1-[3-(4-acetylpiperazine-1-carbonyl)-5-tert-butylthiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea?
The InChIKey is JUOFJNWQQCQXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7O4S.C35H40N6O4S.C33H43N7O3S.C33H42N6O4S.C28H33N5O3S/c1-34(2,3)28-22-27(31(43)42-15-13-36-32(44)35(42,4)5)30(47-28)39-33(45)38-26-10-7-9-24(21-26)25-11-12-29(37-23-25)46-20-8-14-41-18-16-40(6)17-19-41;1-34(2,3)28-21-27(31(42)41-18-17-37-32(43)35(41,4)5)30(46-28)40-33(44)39-26-12-8-10-23(20-26)24-14-15-29(38-22-24)45-19-9-13-25-11-6-7-16-36-25;1-21-8-9-22(18-24(21)26-11-10-23(20-35-26)39-16-14-38(7)15-17-39)36-31(43)37-28-25(19-27(44-28)32(2,3)4)29(41)40-13-12-34-30(42)33(40,5)6;1-21-7-9-23(17-25(21)22-8-10-24(35-19-22)20-38-13-15-43-16-14-38)36-31(42)37-28-26(18-27(44-28)32(2,3)4)29(40)39-12-11-34-30(41)33(39,5)6;1-18-8-9-21(15-22(18)20-7-6-10-29-17-20)30-27(36)31-25-23(16-24(37-25)28(3,4)5)26(35)33-13-11-32(12-14-33)19(2)34/h7,9-12,21-23H,8,13-20H2,1-6H3,(H,36,44)(H2,38,39,45);6-8,10-12,14-16,20-22H,9,13,17-19H2,1-5H3,(H,37,43)(H2,39,40,44);8-11,18-20H,12-17H2,1-7H3,(H,34,42)(H2,36,37,43);7-10,17-19H,11-16,20H2,1-6H3,(H,34,41)(H2,36,37,42);6-10,15-17H,11-14H2,1-5H3,(H2,30,31,36).
What are the key properties of 1-[3-(4-acetylpiperazine-1-carbonyl)-5-tert-butylthiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea?
1-[3-(4-acetylpiperazine-1-carbonyl)-5-tert-butylthiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea has a molecular weight of 3058.98 g/mol, XLogP of 27.40, 33 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-acetylpiperazine-1-carbonyl)-5-tert-butylthiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 159028353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).