N-[(S)-cyclopentyl-[4-fluoro-5-[(3S,4S)-4-(morpholine-4-carbonyl)oxolan-3-yl]-1H-benzimidazol-2-yl]methyl]-3-ethyl-1,2-oxazole-4-carboxamide

C28H34FN5O5 — CID 155315336

About N-[(S)-cyclopentyl-[4-fluoro-5-[(3S,4S)-4-(morpholine-4-carbonyl)oxolan-3-yl]-1H-benzimidazol-2-yl]methyl]-3-ethyl-1,2-oxazole-4-carboxamide

N-[(S)-cyclopentyl-[4-fluoro-5-[(3S,4S)-4-(morpholine-4-carbonyl)oxolan-3-yl]-1H-benzimidazol-2-yl]methyl]-3-ethyl-1,2-oxazole-4-carboxamide (PubChem CID 155315336) has the molecular formula C28H34FN5O5 and a molecular weight of 539.61 g/mol. Its IUPAC name is N-[(S)-cyclopentyl-[4-fluoro-5-[(3S,4S)-4-(morpholine-4-carbonyl)oxolan-3-yl]-1H-benzimidazol-2-yl]methyl]-3-ethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-cyclopentyl-[4-fluoro-5-[(3S,4S)-4-(morpholine-4-carbonyl)oxolan-3-yl]-1H-benzimidazol-2-yl]methyl]-3-ethyl-1,2-oxazole-4-carboxamide
• PubChem CID: 155315336
• Molecular Formula: C28H34FN5O5
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.25
• IUPAC Name: N-[(S)-cyclopentyl-[4-fluoro-5-[(3S,4S)-4-(morpholine-4-carbonyl)oxolan-3-yl]-1H-benzimidazol-2-yl]methyl]-3-ethyl-1,2-oxazole-4-carboxamide
• SMILES: CCc1nocc1C(=O)N[C@H](c1nc2c(F)c([C@H]3COC[C@H]3C(=O)N3CCOCC3)ccc2[nH]1)C1CCCC1
• InChI: InChI=1S/C28H34FN5O5/c1-2-21-20(15-39-33-21)27(35)32-24(16-5-3-4-6-16)26-30-22-8-7-17(23(29)25(22)31-26)18-13-38-14-19(18)28(36)34-9-11-37-12-10-34/h7-8,15-16,18-19,24H,2-6,9-14H2,1H3,(H,30,31)(H,32,35)/t18-,19-,24+/m1/s1
• InChIKey: SYDWSSZTMYRPBT-IECBHUPTSA-N
• XLogP: 3.50
• TPSA: 122.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopentyl-[4-fluoro-5-[(3S,4S)-4-(morpholine-4-carbonyl)oxolan-3-yl]-1H-benzimidazol-2-yl]methyl]-3-ethyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[(S)-cyclopentyl-[4-fluoro-5-[(3S,4S)-4-(morpholine-4-carbonyl)oxolan-3-yl]-1H-benzimidazol-2-yl]methyl]-3-ethyl-1,2-oxazole-4-carboxamide (CID 155315336) is N-[(S)-cyclopentyl-[4-fluoro-5-[(3S,4S)-4-(morpholine-4-carbonyl)oxolan-3-yl]-1H-benzimidazol-2-yl]methyl]-3-ethyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[(S)-cyclopentyl-[4-fluoro-5-[(3S,4S)-4-(morpholine-4-carbonyl)oxolan-3-yl]-1H-benzimidazol-2-yl]methyl]-3-ethyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[(S)-cyclopentyl-[4-fluoro-5-[(3S,4S)-4-(morpholine-4-carbonyl)oxolan-3-yl]-1H-benzimidazol-2-yl]methyl]-3-ethyl-1,2-oxazole-4-carboxamide is CCc1nocc1C(=O)N[C@H](c1nc2c(F)c([C@H]3COC[C@H]3C(=O)N3CCOCC3)ccc2[nH]1)C1CCCC1.

What is the InChIKey of N-[(S)-cyclopentyl-[4-fluoro-5-[(3S,4S)-4-(morpholine-4-carbonyl)oxolan-3-yl]-1H-benzimidazol-2-yl]methyl]-3-ethyl-1,2-oxazole-4-carboxamide?

The InChIKey is SYDWSSZTMYRPBT-IECBHUPTSA-N. The full InChI is InChI=1S/C28H34FN5O5/c1-2-21-20(15-39-33-21)27(35)32-24(16-5-3-4-6-16)26-30-22-8-7-17(23(29)25(22)31-26)18-13-38-14-19(18)28(36)34-9-11-37-12-10-34/h7-8,15-16,18-19,24H,2-6,9-14H2,1H3,(H,30,31)(H,32,35)/t18-,19-,24+/m1/s1.

What are the key properties of N-[(S)-cyclopentyl-[4-fluoro-5-[(3S,4S)-4-(morpholine-4-carbonyl)oxolan-3-yl]-1H-benzimidazol-2-yl]methyl]-3-ethyl-1,2-oxazole-4-carboxamide?

N-[(S)-cyclopentyl-[4-fluoro-5-[(3S,4S)-4-(morpholine-4-carbonyl)oxolan-3-yl]-1H-benzimidazol-2-yl]methyl]-3-ethyl-1,2-oxazole-4-carboxamide has a molecular weight of 539.61 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-cyclopentyl-[4-fluoro-5-[(3S,4S)-4-(morpholine-4-carbonyl)oxolan-3-yl]-1H-benzimidazol-2-yl]methyl]-3-ethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 155315336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).