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

C27H25FN4O3S — CID 25119658

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

N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide (PubChem CID 25119658) has the molecular formula C27H25FN4O3S and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
• PubChem CID: 25119658
• Molecular Formula: C27H25FN4O3S
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.16
• IUPAC Name: N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
• SMILES: O=C(NC[C@@H]1CCCCN1C(=O)c1nc(C2CC2)sc1-c1ccccc1F)c1noc2ccccc12
• InChI: InChI=1S/C27H25FN4O3S/c28-20-10-3-1-8-18(20)24-23(30-26(36-24)16-12-13-16)27(34)32-14-6-5-7-17(32)15-29-25(33)22-19-9-2-4-11-21(19)35-31-22/h1-4,8-11,16-17H,5-7,12-15H2,(H,29,33)/t17-/m0/s1
• InChIKey: DZEIDXXAMQAHIH-KRWDZBQOSA-N
• XLogP: 5.39
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	5.39
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-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide?

The IUPAC name of N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide (CID 25119658) is N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide.

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

The canonical SMILES for N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide is O=C(NC[C@@H]1CCCCN1C(=O)c1nc(C2CC2)sc1-c1ccccc1F)c1noc2ccccc12.

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

The InChIKey is DZEIDXXAMQAHIH-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H25FN4O3S/c28-20-10-3-1-8-18(20)24-23(30-26(36-24)16-12-13-16)27(34)32-14-6-5-7-17(32)15-29-25(33)22-19-9-2-4-11-21(19)35-31-22/h1-4,8-11,16-17H,5-7,12-15H2,(H,29,33)/t17-/m0/s1.

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

N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 5.39, 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-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 25119658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).