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

C21H24N4O4S — CID 148927954

IUPAC(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothian-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1)n2[C@H]1CCCS(=O)(=O)C1
InChIInChI=1S/C21H24N4O4S/c1-12-20(13(2)29-24-12)14-5-7-18-17(10-14)23-21(16-6-8-19(26)22-16)25(18)15-4-3-9-30(27,28)11-15/h5,7,10,15-16H,3-4,6,8-9,11H2,1-2H3,(H,22,26)/t15-,16-/m0/s1
InChIKeyPLJAXWYACSSINK-HOTGVXAUSA-N
MW428.51 g/mol
LogP3.01
Rot. Bonds3

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

(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothian-3-yl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 148927954) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothian-3-yl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothian-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID148927954
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothian-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1)n2[C@H]1CCCS(=O)(=O)C1
InChIInChI=1S/C21H24N4O4S/c1-12-20(13(2)29-24-12)14-5-7-18-17(10-14)23-21(16-6-8-19(26)22-16)25(18)15-4-3-9-30(27,28)11-15/h5,7,10,15-16H,3-4,6,8-9,11H2,1-2H3,(H,22,26)/t15-,16-/m0/s1
InChIKeyPLJAXWYACSSINK-HOTGVXAUSA-N
XLogP3.01
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(thian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one
CID 155065885
5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-hydroxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 154948654
5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 154948466
(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
CID 159187665
(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one
CID 134457482
(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothiolan-3-yl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457269
(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
6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one
CID 154948653
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
(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-ethyl-4-hydroxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457705
(5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457460
(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
CID 158763061

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothian-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (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) is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothian-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-[(3S)-1,1-dioxothian-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothian-3-yl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1)n2[C@H]1CCCS(=O)(=O)C1.
What is the InChIKey of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothian-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is PLJAXWYACSSINK-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-12-20(13(2)29-24-12)14-5-7-18-17(10-14)23-21(16-6-8-19(26)22-16)25(18)15-4-3-9-30(27,28)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-[(3S)-1,1-dioxothian-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?
(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothian-3-yl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 428.51 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothian-3-yl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 148927954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).