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

C30H38N6O4S — CID 67527797

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

N-[2-(2-methoxyethylcarbamoyl)-4-[(2-phenylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 67527797) has the molecular formula C30H38N6O4S and a molecular weight of 578.74 g/mol. Its IUPAC name is N-[2-(2-methoxyethylcarbamoyl)-4-[(2-phenylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-methoxyethylcarbamoyl)-4-[(2-phenylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 67527797
• Molecular Formula: C30H38N6O4S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.27
• IUPAC Name: N-[2-(2-methoxyethylcarbamoyl)-4-[(2-phenylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
• SMILES: COCCNC(=O)c1cc(CN2CCNCC2c2ccccc2)ccc1NC(=O)c1csc(N2CC[C@H](OC)C2)n1
• InChI: InChI=1S/C30H38N6O4S/c1-39-15-12-32-28(37)24-16-21(18-35-14-11-31-17-27(35)22-6-4-3-5-7-22)8-9-25(24)33-29(38)26-20-41-30(34-26)36-13-10-23(19-36)40-2/h3-9,16,20,23,27,31H,10-15,17-19H2,1-2H3,(H,32,37)(H,33,38)/t23-,27?/m0/s1
• InChIKey: HKRRTBLIAIKPSL-DCCUJTHKSA-N
• XLogP: 3.14
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(2-methoxyethylcarbamoyl)-4-[(2-phenylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide (CID 67527797) is N-[2-(2-methoxyethylcarbamoyl)-4-[(2-phenylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-[2-(2-methoxyethylcarbamoyl)-4-[(2-phenylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide is COCCNC(=O)c1cc(CN2CCNCC2c2ccccc2)ccc1NC(=O)c1csc(N2CC[C@H](OC)C2)n1.

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

The InChIKey is HKRRTBLIAIKPSL-DCCUJTHKSA-N. The full InChI is InChI=1S/C30H38N6O4S/c1-39-15-12-32-28(37)24-16-21(18-35-14-11-31-17-27(35)22-6-4-3-5-7-22)8-9-25(24)33-29(38)26-20-41-30(34-26)36-13-10-23(19-36)40-2/h3-9,16,20,23,27,31H,10-15,17-19H2,1-2H3,(H,32,37)(H,33,38)/t23-,27?/m0/s1.

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

N-[2-(2-methoxyethylcarbamoyl)-4-[(2-phenylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 578.74 g/mol, XLogP of 3.14, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-methoxyethylcarbamoyl)-4-[(2-phenylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67527797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).