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

C24H30N4O3 — CID 134457705

IUPAC(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-ethyl-4-hydroxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCCC1(O)CCC(n2c([C@@H]3CCC(=O)N3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIInChI=1S/C24H30N4O3/c1-4-24(30)11-9-17(10-12-24)28-20-7-5-16(22-14(2)27-31-15(22)3)13-19(20)26-23(28)18-6-8-21(29)25-18/h5,7,13,17-18,30H,4,6,8-12H2,1-3H3,(H,25,29)/t17?,18-,24?/m0/s1
InChIKeyYTLNAQFXBCXZTE-JZGPVCMCSA-N
MW422.53 g/mol
LogP4.52
Rot. Bonds4

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

(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-ethyl-4-hydroxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 134457705) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-ethyl-4-hydroxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-ethyl-4-hydroxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID134457705
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-ethyl-4-hydroxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCCC1(O)CCC(n2c([C@@H]3CCC(=O)N3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIInChI=1S/C24H30N4O3/c1-4-24(30)11-9-17(10-12-24)28-20-7-5-16(22-14(2)27-31-15(22)3)13-19(20)26-23(28)18-6-8-21(29)25-18/h5,7,13,17-18,30H,4,6,8-12H2,1-3H3,(H,25,29)/t17?,18-,24?/m0/s1
InChIKeyYTLNAQFXBCXZTE-JZGPVCMCSA-N
XLogP4.52
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothiolan-3-yl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457269
(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-(thian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one
CID 155065885
(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
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-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457320
(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-hydroxy-4-methylcyclohexyl)amino]phenyl]-6-oxopiperidine-2-carboxamide;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]piperidin-2-one
CID 158748176
(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
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-ethyl-4-hydroxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-ethyl-4-hydroxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one (CID 134457705) is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-ethyl-4-hydroxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-ethyl-4-hydroxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-ethyl-4-hydroxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one is CCC1(O)CCC(n2c([C@@H]3CCC(=O)N3)nc3cc(-c4c(C)noc4C)ccc32)CC1.
What is the InChIKey of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-ethyl-4-hydroxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is YTLNAQFXBCXZTE-JZGPVCMCSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-4-24(30)11-9-17(10-12-24)28-20-7-5-16(22-14(2)27-31-15(22)3)13-19(20)26-23(28)18-6-8-21(29)25-18/h5,7,13,17-18,30H,4,6,8-12H2,1-3H3,(H,25,29)/t17?,18-,24?/m0/s1.
What are the key properties of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-ethyl-4-hydroxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one?
(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-ethyl-4-hydroxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 422.53 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 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-(4-ethyl-4-hydroxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 134457705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).