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

C21H24N4O2S — CID 155065885

IUPAC(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(thian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1)n2C1CCCSC1
InChIInChI=1S/C21H24N4O2S/c1-12-20(13(2)27-24-12)14-5-7-18-17(10-14)23-21(16-6-8-19(26)22-16)25(18)15-4-3-9-28-11-15/h5,7,10,15-16H,3-4,6,8-9,11H2,1-2H3,(H,22,26)/t15?,16-/m0/s1
InChIKeyUFVCYOCMBIAFSV-LYKKTTPLSA-N
MW396.52 g/mol
LogP4.33
Rot. Bonds3

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

(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(thian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 155065885) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(thian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(thian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID155065885
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(thian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1)n2C1CCCSC1
InChIInChI=1S/C21H24N4O2S/c1-12-20(13(2)27-24-12)14-5-7-18-17(10-14)23-21(16-6-8-19(26)22-16)25(18)15-4-3-9-28-11-15/h5,7,10,15-16H,3-4,6,8-9,11H2,1-2H3,(H,22,26)/t15?,16-/m0/s1
InChIKeyUFVCYOCMBIAFSV-LYKKTTPLSA-N
XLogP4.33
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothian-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
CID 148927954
5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-hydroxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 154948654
(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one
CID 134457482
5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 154948466
(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothiolan-3-yl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457269
6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one
CID 154948653
(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-ethyl-4-hydroxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457705
(6R)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one
CID 134457730
methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylate
CID 134457599
(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one
CID 162058343
(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457320
(6S)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one;(6S)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one
CID 159759849

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(thian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(thian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one (CID 155065885) is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(thian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(thian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(thian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1)n2C1CCCSC1.
What is the InChIKey of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(thian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is UFVCYOCMBIAFSV-LYKKTTPLSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-12-20(13(2)27-24-12)14-5-7-18-17(10-14)23-21(16-6-8-19(26)22-16)25(18)15-4-3-9-28-11-15/h5,7,10,15-16H,3-4,6,8-9,11H2,1-2H3,(H,22,26)/t15?,16-/m0/s1.
What are the key properties of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(thian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one?
(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(thian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 396.52 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(thian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 155065885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).