(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]pyrrolidin-2-one

C26H21F2N5O2S — CID 134457218

About (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]pyrrolidin-2-one

(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 134457218) has the molecular formula C26H21F2N5O2S and a molecular weight of 505.55 g/mol. Its IUPAC name is (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 134457218
• Molecular Formula: C26H21F2N5O2S
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.14
• IUPAC Name: (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc(F)c(F)c1)n2Cc1cscn1
• InChI: InChI=1S/C26H21F2N5O2S/c1-14-25(15(2)35-31-14)16-3-6-22-21(9-16)30-26(32(22)11-17-12-36-13-29-17)23-7-8-24(34)33(23)18-4-5-19(27)20(28)10-18/h3-6,9-10,12-13,23H,7-8,11H2,1-2H3/t23-/m0/s1
• InChIKey: MIVMMBNMIRJOBR-QHCPKHFHSA-N
• XLogP: 5.96
• TPSA: 77.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]pyrrolidin-2-one (CID 134457218) is (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]pyrrolidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc(F)c(F)c1)n2Cc1cscn1.

What is the InChIKey of (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is MIVMMBNMIRJOBR-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H21F2N5O2S/c1-14-25(15(2)35-31-14)16-3-6-22-21(9-16)30-26(32(22)11-17-12-36-13-29-17)23-7-8-24(34)33(23)18-4-5-19(27)20(28)10-18/h3-6,9-10,12-13,23H,7-8,11H2,1-2H3/t23-/m0/s1.

What are the key properties of (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]pyrrolidin-2-one?

(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 505.55 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 134457218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).