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 154948460

IUPAC1-(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
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(C1CCC(=O)N1c1ccc(F)c(F)c1)n2Cc1cscn1
InChIInChI=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
InChIKeyMIVMMBNMIRJOBR-UHFFFAOYSA-N
MW505.55 g/mol
LogP5.96
Rot. Bonds5

About 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

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 154948460) has the molecular formula C26H21F2N5O2S and a molecular weight of 505.55 g/mol. Its IUPAC name is 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 Name1-(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 CID154948460
Molecular FormulaC26H21F2N5O2S
Molecular Weight505.55 g/mol
Exact Mass505.14
IUPAC Name1-(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
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(C1CCC(=O)N1c1ccc(F)c(F)c1)n2Cc1cscn1
InChIInChI=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
InChIKeyMIVMMBNMIRJOBR-UHFFFAOYSA-N
XLogP5.96
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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 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 154948460) is 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 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 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(C1CCC(=O)N1c1ccc(F)c(F)c1)n2Cc1cscn1.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 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?
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 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 154948460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).