1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-cyano-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[3-(2-methoxyethoxy)prop-1-ynyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[3-(oxan-4-yloxy)prop-1-ynyl]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-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea

C147H185FN24O22S5 — CID 161378969

About 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-cyano-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[3-(2-methoxyethoxy)prop-1-ynyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[3-(oxan-4-yloxy)prop-1-ynyl]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-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-cyano-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[3-(2-methoxyethoxy)prop-1-ynyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[3-(oxan-4-yloxy)prop-1-ynyl]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-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea (PubChem CID 161378969) has the molecular formula C147H185FN24O22S5 and a molecular weight of 2819.58 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-cyano-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[3-(2-methoxyethoxy)prop-1-ynyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[3-(oxan-4-yloxy)prop-1-ynyl]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-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-cyano-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[3-(2-methoxyethoxy)prop-1-ynyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[3-(oxan-4-yloxy)prop-1-ynyl]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-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
• PubChem CID: 161378969
• Molecular Formula: C147H185FN24O22S5
• Molecular Weight: 2819.58 g/mol
• Exact Mass: 2817.27
• IUPAC Name: 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-cyano-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[3-(2-methoxyethoxy)prop-1-ynyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[3-(oxan-4-yloxy)prop-1-ynyl]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-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
• SMILES: CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(-c3ccc(OCCN4CCOCC4)nc3)c2)s1.COCCOCC#Cc1cc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)ccc1C.COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)sc3C(=O)N3CCN(C)C(=O)C3(C)C)cc(F)c2C)cn1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1C#CCOC1CCOCC1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1C#N
• InChI: InChI=1S/C33H42N6O5S.C31H40N4O5S.C30H36FN5O4S.C29H38N4O5S.C24H29N5O3S/c1-32(2,3)26-20-25(29(40)39-12-11-34-30(41)33(39,4)5)28(45-26)37-31(42)36-24-8-6-7-22(19-24)23-9-10-27(35-21-23)44-18-15-38-13-16-43-17-14-38;1-20-9-10-22(18-21(20)8-7-15-40-23-11-16-39-17-12-23)33-29(38)34-26-24(19-25(41-26)30(2,3)4)27(36)35-14-13-32-28(37)31(35,5)6;1-17-20(18-9-10-24(40-8)32-16-18)13-19(14-21(17)31)33-28(39)34-22-15-23(29(2,3)4)41-25(22)26(37)36-12-11-35(7)27(38)30(36,5)6;1-19-10-11-21(17-20(19)9-8-14-38-16-15-37-7)31-27(36)32-24-22(18-23(39-24)28(2,3)4)25(34)33-13-12-30-26(35)29(33,5)6;1-14-7-8-16(11-15(14)13-25)27-22(32)28-19-17(12-18(33-19)23(2,3)4)20(30)29-10-9-26-21(31)24(29,5)6/h6-10,19-21H,11-18H2,1-5H3,(H,34,41)(H2,36,37,42);9-10,18-19,23H,11-17H2,1-6H3,(H,32,37)(H2,33,34,38);9-10,13-16H,11-12H2,1-8H3,(H2,33,34,39);10-11,17-18H,12-16H2,1-7H3,(H,30,35)(H2,31,32,36);7-8,11-12H,9-10H2,1-6H3,(H,26,31)(H2,27,28,32)
• InChIKey: VRLRQEFGEUAUAO-UHFFFAOYSA-N
• XLogP: 24.19
• TPSA: 561.33 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2819.58
LogP ≤ 5	24.19
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-(3-cyano-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[3-(2-methoxyethoxy)prop-1-ynyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[3-(oxan-4-yloxy)prop-1-ynyl]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-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?

The IUPAC name of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-cyano-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[3-(2-methoxyethoxy)prop-1-ynyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[3-(oxan-4-yloxy)prop-1-ynyl]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-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea (CID 161378969) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-cyano-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[3-(2-methoxyethoxy)prop-1-ynyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[3-(oxan-4-yloxy)prop-1-ynyl]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-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea.

What is the SMILES notation for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-cyano-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[3-(2-methoxyethoxy)prop-1-ynyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[3-(oxan-4-yloxy)prop-1-ynyl]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-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?

The canonical SMILES for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-cyano-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[3-(2-methoxyethoxy)prop-1-ynyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[3-(oxan-4-yloxy)prop-1-ynyl]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-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea is CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(-c3ccc(OCCN4CCOCC4)nc3)c2)s1.COCCOCC#Cc1cc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)ccc1C.COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)sc3C(=O)N3CCN(C)C(=O)C3(C)C)cc(F)c2C)cn1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1C#CCOC1CCOCC1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1C#N.

What is the InChIKey of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-cyano-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[3-(2-methoxyethoxy)prop-1-ynyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[3-(oxan-4-yloxy)prop-1-ynyl]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-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?

The InChIKey is VRLRQEFGEUAUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O5S.C31H40N4O5S.C30H36FN5O4S.C29H38N4O5S.C24H29N5O3S/c1-32(2,3)26-20-25(29(40)39-12-11-34-30(41)33(39,4)5)28(45-26)37-31(42)36-24-8-6-7-22(19-24)23-9-10-27(35-21-23)44-18-15-38-13-16-43-17-14-38;1-20-9-10-22(18-21(20)8-7-15-40-23-11-16-39-17-12-23)33-29(38)34-26-24(19-25(41-26)30(2,3)4)27(36)35-14-13-32-28(37)31(35,5)6;1-17-20(18-9-10-24(40-8)32-16-18)13-19(14-21(17)31)33-28(39)34-22-15-23(29(2,3)4)41-25(22)26(37)36-12-11-35(7)27(38)30(36,5)6;1-19-10-11-21(17-20(19)9-8-14-38-16-15-37-7)31-27(36)32-24-22(18-23(39-24)28(2,3)4)25(34)33-13-12-30-26(35)29(33,5)6;1-14-7-8-16(11-15(14)13-25)27-22(32)28-19-17(12-18(33-19)23(2,3)4)20(30)29-10-9-26-21(31)24(29,5)6/h6-10,19-21H,11-18H2,1-5H3,(H,34,41)(H2,36,37,42);9-10,18-19,23H,11-17H2,1-6H3,(H,32,37)(H2,33,34,38);9-10,13-16H,11-12H2,1-8H3,(H2,33,34,39);10-11,17-18H,12-16H2,1-7H3,(H,30,35)(H2,31,32,36);7-8,11-12H,9-10H2,1-6H3,(H,26,31)(H2,27,28,32).

What are the key properties of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-cyano-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[3-(2-methoxyethoxy)prop-1-ynyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[3-(oxan-4-yloxy)prop-1-ynyl]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-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-cyano-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[3-(2-methoxyethoxy)prop-1-ynyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[3-(oxan-4-yloxy)prop-1-ynyl]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-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea has a molecular weight of 2819.58 g/mol, XLogP of 24.19, 28 rotatable bonds, 14 hydrogen bond donors, and 31 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-(3-cyano-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[3-(2-methoxyethoxy)prop-1-ynyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[3-(oxan-4-yloxy)prop-1-ynyl]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-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea is sourced from PubChem (CID 161378969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).