N-[4-(1-benzylpyrrolidin-3-yl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

C30H37N5O4S — CID 70956680

About N-[4-(1-benzylpyrrolidin-3-yl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

N-[4-(1-benzylpyrrolidin-3-yl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 70956680) has the molecular formula C30H37N5O4S and a molecular weight of 563.72 g/mol. Its IUPAC name is N-[4-(1-benzylpyrrolidin-3-yl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(1-benzylpyrrolidin-3-yl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 70956680
• Molecular Formula: C30H37N5O4S
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.26
• IUPAC Name: N-[4-(1-benzylpyrrolidin-3-yl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
• SMILES: COCCNC(=O)c1cc(C2CCN(Cc3ccccc3)C2)ccc1NC(=O)c1csc(N2CC[C@H](OC)C2)n1
• InChI: InChI=1S/C30H37N5O4S/c1-38-15-12-31-28(36)25-16-22(23-10-13-34(18-23)17-21-6-4-3-5-7-21)8-9-26(25)32-29(37)27-20-40-30(33-27)35-14-11-24(19-35)39-2/h3-9,16,20,23-24H,10-15,17-19H2,1-2H3,(H,31,36)(H,32,37)/t23?,24-/m0/s1
• InChIKey: HHLRFTWRIYJZPD-CGAIIQECSA-N
• XLogP: 3.99
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzylpyrrolidin-3-yl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[4-(1-benzylpyrrolidin-3-yl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide (CID 70956680) is N-[4-(1-benzylpyrrolidin-3-yl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[4-(1-benzylpyrrolidin-3-yl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[4-(1-benzylpyrrolidin-3-yl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide is COCCNC(=O)c1cc(C2CCN(Cc3ccccc3)C2)ccc1NC(=O)c1csc(N2CC[C@H](OC)C2)n1.

What is the InChIKey of N-[4-(1-benzylpyrrolidin-3-yl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is HHLRFTWRIYJZPD-CGAIIQECSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-38-15-12-31-28(36)25-16-22(23-10-13-34(18-23)17-21-6-4-3-5-7-21)8-9-26(25)32-29(37)27-20-40-30(33-27)35-14-11-24(19-35)39-2/h3-9,16,20,23-24H,10-15,17-19H2,1-2H3,(H,31,36)(H,32,37)/t23?,24-/m0/s1.

What are the key properties of N-[4-(1-benzylpyrrolidin-3-yl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?

N-[4-(1-benzylpyrrolidin-3-yl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 563.72 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-benzylpyrrolidin-3-yl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70956680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).