1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methoxy-2-methyl-3-pyridin-4-ylphenyl)urea

C29H35N5O4S — CID 44818208

About 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methoxy-2-methyl-3-pyridin-4-ylphenyl)urea

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methoxy-2-methyl-3-pyridin-4-ylphenyl)urea (PubChem CID 44818208) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methoxy-2-methyl-3-pyridin-4-ylphenyl)urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methoxy-2-methyl-3-pyridin-4-ylphenyl)urea
• PubChem CID: 44818208
• Molecular Formula: C29H35N5O4S
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.24
• IUPAC Name: 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methoxy-2-methyl-3-pyridin-4-ylphenyl)urea
• SMILES: COc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)c(C)c1-c1ccncc1
• InChI: InChI=1S/C29H35N5O4S/c1-17-20(8-9-21(38-7)23(17)18-10-12-30-13-11-18)32-27(37)33-24-19(16-22(39-24)28(2,3)4)25(35)34-15-14-31-26(36)29(34,5)6/h8-13,16H,14-15H2,1-7H3,(H,31,36)(H2,32,33,37)
• InChIKey: HSFFSGJXVPBCJC-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-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methoxy-2-methyl-3-pyridin-4-ylphenyl)urea?

The IUPAC name of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methoxy-2-methyl-3-pyridin-4-ylphenyl)urea (CID 44818208) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methoxy-2-methyl-3-pyridin-4-ylphenyl)urea.

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

The canonical SMILES for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methoxy-2-methyl-3-pyridin-4-ylphenyl)urea is COc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)c(C)c1-c1ccncc1.

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

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

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

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methoxy-2-methyl-3-pyridin-4-ylphenyl)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-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methoxy-2-methyl-3-pyridin-4-ylphenyl)urea is sourced from PubChem (CID 44818208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).