1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-imidazol-1-yl-3-pyridinyl)-4-methylphenyl]urea

C32H37N7O3S — CID 44818036

About 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-imidazol-1-yl-3-pyridinyl)-4-methylphenyl]urea

1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-imidazol-1-yl-3-pyridinyl)-4-methylphenyl]urea (PubChem CID 44818036) has the molecular formula C32H37N7O3S and a molecular weight of 599.76 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-imidazol-1-yl-3-pyridinyl)-4-methylphenyl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-imidazol-1-yl-3-pyridinyl)-4-methylphenyl]urea
• PubChem CID: 44818036
• Molecular Formula: C32H37N7O3S
• Molecular Weight: 599.76 g/mol
• Exact Mass: 599.27
• IUPAC Name: 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-imidazol-1-yl-3-pyridinyl)-4-methylphenyl]urea
• SMILES: Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCN(C)C(=O)C2(C)C)cc1-c1ccc(-n2ccnc2)nc1
• InChI: InChI=1S/C32H37N7O3S/c1-20-8-10-22(16-23(20)21-9-11-26(34-18-21)38-13-12-33-19-38)35-30(42)36-27-24(17-25(43-27)31(2,3)4)28(40)39-15-14-37(7)29(41)32(39,5)6/h8-13,16-19H,14-15H2,1-7H3,(H2,35,36,42)
• InChIKey: OKEVIXCQIFBLEV-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.76
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-imidazol-1-yl-3-pyridinyl)-4-methylphenyl]urea?

The IUPAC name of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-imidazol-1-yl-3-pyridinyl)-4-methylphenyl]urea (CID 44818036) is 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-imidazol-1-yl-3-pyridinyl)-4-methylphenyl]urea.

What is the SMILES notation for 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-imidazol-1-yl-3-pyridinyl)-4-methylphenyl]urea?

The canonical SMILES for 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-imidazol-1-yl-3-pyridinyl)-4-methylphenyl]urea is Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCN(C)C(=O)C2(C)C)cc1-c1ccc(-n2ccnc2)nc1.

What is the InChIKey of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-imidazol-1-yl-3-pyridinyl)-4-methylphenyl]urea?

The InChIKey is OKEVIXCQIFBLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O3S/c1-20-8-10-22(16-23(20)21-9-11-26(34-18-21)38-13-12-33-19-38)35-30(42)36-27-24(17-25(43-27)31(2,3)4)28(40)39-15-14-37(7)29(41)32(39,5)6/h8-13,16-19H,14-15H2,1-7H3,(H2,35,36,42).

What are the key properties of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-imidazol-1-yl-3-pyridinyl)-4-methylphenyl]urea?

1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-imidazol-1-yl-3-pyridinyl)-4-methylphenyl]urea has a molecular weight of 599.76 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-imidazol-1-yl-3-pyridinyl)-4-methylphenyl]urea is sourced from PubChem (CID 44818036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).