1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-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-[6-[3-(dimethylamino)propoxy]-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-morpholin-4-ylphenyl)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

C161H205ClN30O21S5 — CID 161320749

About 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-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-[6-[3-(dimethylamino)propoxy]-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-morpholin-4-ylphenyl)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-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-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-[6-[3-(dimethylamino)propoxy]-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-morpholin-4-ylphenyl)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 161320749) has the molecular formula C161H205ClN30O21S5 and a molecular weight of 3092.39 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-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-[6-[3-(dimethylamino)propoxy]-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-morpholin-4-ylphenyl)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 Name: 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-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-[6-[3-(dimethylamino)propoxy]-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-morpholin-4-ylphenyl)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: 161320749
• Molecular Formula: C161H205ClN30O21S5
• Molecular Weight: 3092.39 g/mol
• Exact Mass: 3089.42
• IUPAC Name: 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-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-[6-[3-(dimethylamino)propoxy]-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-morpholin-4-ylphenyl)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
• SMILES: CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2ccc(Cl)c(-c3ccc(OCCN4CCOCC4)nc3)c2)s1.CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(-c3ccc(OCCCc4ccccn4)nc3)c2)s1.CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(N3CCOCC3)c2)s1.CN(C)CCCOc1ccc(-c2cccc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)c2)cn1.CN1CCN(CCCOc2ccc(-c3cccc(NC(=O)Nc4sc(C(C)(C)C)cc4C(=O)N4CCNC(=O)C4(C)C)c3)cn2)CC1
• InChI: InChI=1S/C35H47N7O4S.C35H40N6O4S.C33H41ClN6O5S.C32H42N6O4S.C26H35N5O4S/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;1-32(2,3)26-19-24(29(41)40-11-10-35-30(42)33(40,4)5)28(46-26)38-31(43)37-22-7-8-25(34)23(18-22)21-6-9-27(36-20-21)45-17-14-39-12-15-44-16-13-39;1-31(2,3)25-19-24(28(39)38-16-14-33-29(40)32(38,4)5)27(43-25)36-30(41)35-23-11-8-10-21(18-23)22-12-13-26(34-20-22)42-17-9-15-37(6)7;1-25(2,3)20-16-19(22(32)31-10-9-27-23(33)26(31,4)5)21(36-20)29-24(34)28-17-7-6-8-18(15-17)30-11-13-35-14-12-30/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);6-9,18-20H,10-17H2,1-5H3,(H,35,42)(H2,37,38,43);8,10-13,18-20H,9,14-17H2,1-7H3,(H,33,40)(H2,35,36,41);6-8,15-16H,9-14H2,1-5H3,(H,27,33)(H2,28,29,34)
• InChIKey: VKCOMZWAWJUTRN-UHFFFAOYSA-N
• XLogP: 26.40
• TPSA: 588.73 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 36
• Rotatable Bonds: 39
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3092.39
LogP ≤ 5	26.40
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-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-[6-[3-(dimethylamino)propoxy]-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-morpholin-4-ylphenyl)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-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-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-[6-[3-(dimethylamino)propoxy]-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-morpholin-4-ylphenyl)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 161320749) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-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-[6-[3-(dimethylamino)propoxy]-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-morpholin-4-ylphenyl)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-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-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-[6-[3-(dimethylamino)propoxy]-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-morpholin-4-ylphenyl)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-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-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-[6-[3-(dimethylamino)propoxy]-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-morpholin-4-ylphenyl)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(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2ccc(Cl)c(-c3ccc(OCCN4CCOCC4)nc3)c2)s1.CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(-c3ccc(OCCCc4ccccn4)nc3)c2)s1.CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(N3CCOCC3)c2)s1.CN(C)CCCOc1ccc(-c2cccc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)c2)cn1.CN1CCN(CCCOc2ccc(-c3cccc(NC(=O)Nc4sc(C(C)(C)C)cc4C(=O)N4CCNC(=O)C4(C)C)c3)cn2)CC1.

What is the InChIKey of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-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-[6-[3-(dimethylamino)propoxy]-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-morpholin-4-ylphenyl)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 VKCOMZWAWJUTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7O4S.C35H40N6O4S.C33H41ClN6O5S.C32H42N6O4S.C26H35N5O4S/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;1-32(2,3)26-19-24(29(41)40-11-10-35-30(42)33(40,4)5)28(46-26)38-31(43)37-22-7-8-25(34)23(18-22)21-6-9-27(36-20-21)45-17-14-39-12-15-44-16-13-39;1-31(2,3)25-19-24(28(39)38-16-14-33-29(40)32(38,4)5)27(43-25)36-30(41)35-23-11-8-10-21(18-23)22-12-13-26(34-20-22)42-17-9-15-37(6)7;1-25(2,3)20-16-19(22(32)31-10-9-27-23(33)26(31,4)5)21(36-20)29-24(34)28-17-7-6-8-18(15-17)30-11-13-35-14-12-30/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);6-9,18-20H,10-17H2,1-5H3,(H,35,42)(H2,37,38,43);8,10-13,18-20H,9,14-17H2,1-7H3,(H,33,40)(H2,35,36,41);6-8,15-16H,9-14H2,1-5H3,(H,27,33)(H2,28,29,34).

What are the key properties of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-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-[6-[3-(dimethylamino)propoxy]-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-morpholin-4-ylphenyl)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-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-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-[6-[3-(dimethylamino)propoxy]-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-morpholin-4-ylphenyl)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 3092.39 g/mol, XLogP of 26.40, 39 rotatable bonds, 15 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-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-[6-[3-(dimethylamino)propoxy]-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-morpholin-4-ylphenyl)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 161320749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).