1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[2-methyl-5-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;bis(1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea);1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea

C129H163N25O16S4 — CID 158041304

About 1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[2-methyl-5-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;bis(1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea);1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea

1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[2-methyl-5-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;bis(1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea);1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea (PubChem CID 158041304) has the molecular formula C129H163N25O16S4 and a molecular weight of 2448.15 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[2-methyl-5-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;bis(1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea);1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[2-methyl-5-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;bis(1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea);1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea
• PubChem CID: 158041304
• Molecular Formula: C129H163N25O16S4
• Molecular Weight: 2448.15 g/mol
• Exact Mass: 2446.16
• IUPAC Name: 1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[2-methyl-5-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;bis(1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea);1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea
• SMILES: CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(-c3ccc(OCCN4CCNCC4)nc3)c2)s1.Cc1ccc(-c2ccc(N3CCOCC3)cn2)cc1NC(=O)Nc1cc(C(C)(C)C)sc1C(=O)N1CCNC(=O)C1(C)C.Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(N2CCOCC2)cn1.Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(N2CCOCC2)cn1
• InChI: InChI=1S/C33H43N7O4S.3C32H40N6O4S/c1-32(2,3)26-20-25(29(41)40-16-13-35-30(42)33(40,4)5)28(45-26)38-31(43)37-24-8-6-7-22(19-24)23-9-10-27(36-21-23)44-18-17-39-14-11-34-12-15-39;2*1-20-7-8-21(17-23(20)24-10-9-22(19-34-24)37-13-15-42-16-14-37)35-30(41)36-25-18-26(31(2,3)4)43-27(25)28(39)38-12-11-33-29(40)32(38,5)6;1-20-7-8-21(23-10-9-22(19-34-23)37-13-15-42-16-14-37)17-24(20)35-30(41)36-25-18-26(31(2,3)4)43-27(25)28(39)38-12-11-33-29(40)32(38,5)6/h6-10,19-21,34H,11-18H2,1-5H3,(H,35,42)(H2,37,38,43);3*7-10,17-19H,11-16H2,1-6H3,(H,33,40)(H2,35,36,41)
• InChIKey: FIJQQGBXEXKJBH-UHFFFAOYSA-N
• XLogP: 20.13
• TPSA: 475.63 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2448.15
LogP ≤ 5	20.13
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[2-methyl-5-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;bis(1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea);1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea?

The IUPAC name of 1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[2-methyl-5-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;bis(1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea);1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea (CID 158041304) is 1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[2-methyl-5-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;bis(1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea);1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea.

What is the SMILES notation for 1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[2-methyl-5-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;bis(1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea);1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea?

The canonical SMILES for 1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[2-methyl-5-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;bis(1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea);1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea is CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(-c3ccc(OCCN4CCNCC4)nc3)c2)s1.Cc1ccc(-c2ccc(N3CCOCC3)cn2)cc1NC(=O)Nc1cc(C(C)(C)C)sc1C(=O)N1CCNC(=O)C1(C)C.Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(N2CCOCC2)cn1.Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(N2CCOCC2)cn1.

What is the InChIKey of 1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[2-methyl-5-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;bis(1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea);1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea?

The InChIKey is FIJQQGBXEXKJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O4S.3C32H40N6O4S/c1-32(2,3)26-20-25(29(41)40-16-13-35-30(42)33(40,4)5)28(45-26)38-31(43)37-24-8-6-7-22(19-24)23-9-10-27(36-21-23)44-18-17-39-14-11-34-12-15-39;2*1-20-7-8-21(17-23(20)24-10-9-22(19-34-24)37-13-15-42-16-14-37)35-30(41)36-25-18-26(31(2,3)4)43-27(25)28(39)38-12-11-33-29(40)32(38,5)6;1-20-7-8-21(23-10-9-22(19-34-23)37-13-15-42-16-14-37)17-24(20)35-30(41)36-25-18-26(31(2,3)4)43-27(25)28(39)38-12-11-33-29(40)32(38,5)6/h6-10,19-21,34H,11-18H2,1-5H3,(H,35,42)(H2,37,38,43);3*7-10,17-19H,11-16H2,1-6H3,(H,33,40)(H2,35,36,41).

What are the key properties of 1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[2-methyl-5-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;bis(1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea);1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea?

1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[2-methyl-5-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;bis(1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea);1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea has a molecular weight of 2448.15 g/mol, XLogP of 20.13, 23 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[2-methyl-5-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;bis(1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea);1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 158041304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).