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

C25H34FN5O3S — CID 70955441

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

N-[4-[(4-fluoropiperidin-1-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 70955441) has the molecular formula C25H34FN5O3S and a molecular weight of 503.64 g/mol. Its IUPAC name is N-[4-[(4-fluoropiperidin-1-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(4-fluoropiperidin-1-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 70955441
• Molecular Formula: C25H34FN5O3S
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.24
• IUPAC Name: N-[4-[(4-fluoropiperidin-1-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
• SMILES: CCCNC(=O)c1cc(CN2CCC(F)CC2)ccc1NC(=O)c1csc(N2CC[C@H](OC)C2)n1
• InChI: InChI=1S/C25H34FN5O3S/c1-3-9-27-23(32)20-13-17(14-30-10-6-18(26)7-11-30)4-5-21(20)28-24(33)22-16-35-25(29-22)31-12-8-19(15-31)34-2/h4-5,13,16,18-19H,3,6-12,14-15H2,1-2H3,(H,27,32)(H,28,33)/t19-/m0/s1
• InChIKey: YSAKLZAFZWZZKS-IBGZPJMESA-N
• XLogP: 3.69
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[(4-fluoropiperidin-1-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide (CID 70955441) is N-[4-[(4-fluoropiperidin-1-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-[4-[(4-fluoropiperidin-1-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide is CCCNC(=O)c1cc(CN2CCC(F)CC2)ccc1NC(=O)c1csc(N2CC[C@H](OC)C2)n1.

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

The InChIKey is YSAKLZAFZWZZKS-IBGZPJMESA-N. The full InChI is InChI=1S/C25H34FN5O3S/c1-3-9-27-23(32)20-13-17(14-30-10-6-18(26)7-11-30)4-5-21(20)28-24(33)22-16-35-25(29-22)31-12-8-19(15-31)34-2/h4-5,13,16,18-19H,3,6-12,14-15H2,1-2H3,(H,27,32)(H,28,33)/t19-/m0/s1.

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

N-[4-[(4-fluoropiperidin-1-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 503.64 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-fluoropiperidin-1-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70955441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).