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

C25H35N5O4S — CID 70955249

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

2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 70955249) has the molecular formula C25H35N5O4S and a molecular weight of 501.65 g/mol. Its IUPAC name is 2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 70955249
• Molecular Formula: C25H35N5O4S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.24
• IUPAC Name: 2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
• SMILES: CCCNC(=O)c1cc(CN2CCO[C@@H](C)C2)ccc1NC(=O)c1csc(N2CC[C@H](OC)C2)n1
• InChI: InChI=1S/C25H35N5O4S/c1-4-8-26-23(31)20-12-18(14-29-10-11-34-17(2)13-29)5-6-21(20)27-24(32)22-16-35-25(28-22)30-9-7-19(15-30)33-3/h5-6,12,16-17,19H,4,7-11,13-15H2,1-3H3,(H,26,31)(H,27,32)/t17-,19-/m0/s1
• InChIKey: HJHWNKAFTPPICF-HKUYNNGSSA-N
• XLogP: 2.98
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide (CID 70955249) is 2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide is CCCNC(=O)c1cc(CN2CCO[C@@H](C)C2)ccc1NC(=O)c1csc(N2CC[C@H](OC)C2)n1.

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

The InChIKey is HJHWNKAFTPPICF-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H35N5O4S/c1-4-8-26-23(31)20-12-18(14-29-10-11-34-17(2)13-29)5-6-21(20)27-24(32)22-16-35-25(28-22)30-9-7-19(15-30)33-3/h5-6,12,16-17,19H,4,7-11,13-15H2,1-3H3,(H,26,31)(H,27,32)/t17-,19-/m0/s1.

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

2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 501.65 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70955249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).