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

C29H35N5O4S — CID 44819469

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

1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea (PubChem CID 44819469) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
• PubChem CID: 44819469
• Molecular Formula: C29H35N5O4S
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.24
• IUPAC Name: 1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
• SMILES: COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)sc3C(=O)N3CCNC(=O)C3(C)C)ccc2C)cn1
• InChI: InChI=1S/C29H35N5O4S/c1-17-8-10-19(14-20(17)18-9-11-23(38-7)31-16-18)32-27(37)33-21-15-22(28(2,3)4)39-24(21)25(35)34-13-12-30-26(36)29(34,5)6/h8-11,14-16H,12-13H2,1-7H3,(H,30,36)(H2,32,33,37)
• InChIKey: LXEBAYWHECEDTF-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?

The IUPAC name of 1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea (CID 44819469) is 1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea.

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

The canonical SMILES for 1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea is COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)sc3C(=O)N3CCNC(=O)C3(C)C)ccc2C)cn1.

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

The InChIKey is LXEBAYWHECEDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4S/c1-17-8-10-19(14-20(17)18-9-11-23(38-7)31-16-18)32-27(37)33-21-15-22(28(2,3)4)39-24(21)25(35)34-13-12-30-26(36)29(34,5)6/h8-11,14-16H,12-13H2,1-7H3,(H,30,36)(H2,32,33,37).

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

1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea has a molecular weight of 549.70 g/mol, XLogP of 5.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea is sourced from PubChem (CID 44819469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).