N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide

C26H23FN4O3S — CID 25117510

About N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide

N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide (PubChem CID 25117510) has the molecular formula C26H23FN4O3S and a molecular weight of 490.56 g/mol. Its IUPAC name is N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
• PubChem CID: 25117510
• Molecular Formula: C26H23FN4O3S
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.15
• IUPAC Name: N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
• SMILES: O=C(NC[C@@H]1CCCN1C(=O)c1nc(C2CC2)sc1-c1ccc(F)cc1)c1noc2ccccc12
• InChI: InChI=1S/C26H23FN4O3S/c27-17-11-9-15(10-12-17)23-22(29-25(35-23)16-7-8-16)26(33)31-13-3-4-18(31)14-28-24(32)21-19-5-1-2-6-20(19)34-30-21/h1-2,5-6,9-12,16,18H,3-4,7-8,13-14H2,(H,28,32)/t18-/m0/s1
• InChIKey: ASHJUQCAWKAOTM-SFHVURJKSA-N
• XLogP: 5.00
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide?

The IUPAC name of N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide (CID 25117510) is N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide.

What is the SMILES notation for N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide?

The canonical SMILES for N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide is O=C(NC[C@@H]1CCCN1C(=O)c1nc(C2CC2)sc1-c1ccc(F)cc1)c1noc2ccccc12.

What is the InChIKey of N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide?

The InChIKey is ASHJUQCAWKAOTM-SFHVURJKSA-N. The full InChI is InChI=1S/C26H23FN4O3S/c27-17-11-9-15(10-12-17)23-22(29-25(35-23)16-7-8-16)26(33)31-13-3-4-18(31)14-28-24(32)21-19-5-1-2-6-20(19)34-30-21/h1-2,5-6,9-12,16,18H,3-4,7-8,13-14H2,(H,28,32)/t18-/m0/s1.

What are the key properties of N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide?

N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide has a molecular weight of 490.56 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 25117510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).