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

C28H25F3N4O3S — CID 25120713

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

N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide (PubChem CID 25120713) has the molecular formula C28H25F3N4O3S and a molecular weight of 554.59 g/mol. Its IUPAC name is N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
• PubChem CID: 25120713
• Molecular Formula: C28H25F3N4O3S
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.16
• IUPAC Name: N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-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-c1cccc(C(F)(F)F)c1)c1noc2ccccc12
• InChI: InChI=1S/C28H25F3N4O3S/c29-28(30,31)18-7-5-6-17(14-18)24-23(33-26(39-24)16-11-12-16)27(37)35-13-4-3-8-19(35)15-32-25(36)22-20-9-1-2-10-21(20)38-34-22/h1-2,5-7,9-10,14,16,19H,3-4,8,11-13,15H2,(H,32,36)/t19-/m0/s1
• InChIKey: CEEGXGWVJKUNKG-IBGZPJMESA-N
• XLogP: 6.27
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	6.27
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-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide?

The IUPAC name of N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide (CID 25120713) is N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide?

The canonical SMILES for N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-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-c1cccc(C(F)(F)F)c1)c1noc2ccccc12.

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

The InChIKey is CEEGXGWVJKUNKG-IBGZPJMESA-N. The full InChI is InChI=1S/C28H25F3N4O3S/c29-28(30,31)18-7-5-6-17(14-18)24-23(33-26(39-24)16-11-12-16)27(37)35-13-4-3-8-19(35)15-32-25(36)22-20-9-1-2-10-21(20)38-34-22/h1-2,5-7,9-10,14,16,19H,3-4,8,11-13,15H2,(H,32,36)/t19-/m0/s1.

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

N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide has a molecular weight of 554.59 g/mol, XLogP of 6.27, 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-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 25120713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).