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

C31H37N5O4S — CID 91045576

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

1-[3-(6-acetyl-3-pyridinyl)-4-methylphenyl]-3-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea (PubChem CID 91045576) has the molecular formula C31H37N5O4S and a molecular weight of 575.74 g/mol. Its IUPAC name is 1-[3-(6-acetyl-3-pyridinyl)-4-methylphenyl]-3-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(6-acetyl-3-pyridinyl)-4-methylphenyl]-3-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea
• PubChem CID: 91045576
• Molecular Formula: C31H37N5O4S
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.26
• IUPAC Name: 1-[3-(6-acetyl-3-pyridinyl)-4-methylphenyl]-3-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea
• SMILES: CC(=O)c1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCN(C)C(=O)C3(C)C)ccc2C)cn1
• InChI: InChI=1S/C31H37N5O4S/c1-18-9-11-21(15-22(18)20-10-12-24(19(2)37)32-17-20)33-29(40)34-26-23(16-25(41-26)30(3,4)5)27(38)36-14-13-35(8)28(39)31(36,6)7/h9-12,15-17H,13-14H2,1-8H3,(H2,33,34,40)
• InChIKey: WQSPGAWICYPWMF-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.74
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-(6-acetyl-3-pyridinyl)-4-methylphenyl]-3-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea (CID 91045576) is 1-[3-(6-acetyl-3-pyridinyl)-4-methylphenyl]-3-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea.

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

The canonical SMILES for 1-[3-(6-acetyl-3-pyridinyl)-4-methylphenyl]-3-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea is CC(=O)c1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCN(C)C(=O)C3(C)C)ccc2C)cn1.

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

The InChIKey is WQSPGAWICYPWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4S/c1-18-9-11-21(15-22(18)20-10-12-24(19(2)37)32-17-20)33-29(40)34-26-23(16-25(41-26)30(3,4)5)27(38)36-14-13-35(8)28(39)31(36,6)7/h9-12,15-17H,13-14H2,1-8H3,(H2,33,34,40).

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

1-[3-(6-acetyl-3-pyridinyl)-4-methylphenyl]-3-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea has a molecular weight of 575.74 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(6-acetyl-3-pyridinyl)-4-methylphenyl]-3-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea is sourced from PubChem (CID 91045576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).