N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-pyridin-2-ylindole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide

C28H25N5O4S — CID 139716187

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-pyridin-2-ylindole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-pyridin-2-ylindole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide (PubChem CID 139716187) has the molecular formula C28H25N5O4S and a molecular weight of 527.61 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-pyridin-2-ylindole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-pyridin-2-ylindole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide
• PubChem CID: 139716187
• Molecular Formula: C28H25N5O4S
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.16
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-pyridin-2-ylindole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2csc(NC(=O)c3cc4ccccc4n3-c3ccccn3)n2)cc1OC
• InChI: InChI=1S/C28H25N5O4S/c1-36-23-11-10-18(15-24(23)37-2)12-14-30-26(34)20-17-38-28(31-20)32-27(35)22-16-19-7-3-4-8-21(19)33(22)25-9-5-6-13-29-25/h3-11,13,15-17H,12,14H2,1-2H3,(H,30,34)(H,31,32,35)
• InChIKey: GQWDRGMQCMQZOP-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-pyridin-2-ylindole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-pyridin-2-ylindole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide (CID 139716187) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-pyridin-2-ylindole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-pyridin-2-ylindole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-pyridin-2-ylindole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide is COc1ccc(CCNC(=O)c2csc(NC(=O)c3cc4ccccc4n3-c3ccccn3)n2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-pyridin-2-ylindole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide?

The InChIKey is GQWDRGMQCMQZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4S/c1-36-23-11-10-18(15-24(23)37-2)12-14-30-26(34)20-17-38-28(31-20)32-27(35)22-16-19-7-3-4-8-21(19)33(22)25-9-5-6-13-29-25/h3-11,13,15-17H,12,14H2,1-2H3,(H,30,34)(H,31,32,35).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-pyridin-2-ylindole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-pyridin-2-ylindole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide has a molecular weight of 527.61 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-pyridin-2-ylindole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 139716187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).