(1S,5S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one

C24H28N4O3 — CID 164851370

IUPAC(1S,5S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one
SMILES[2H]C([2H])([2H])OC1CCC(n2c([C@]34C[C@H]3CC(=O)N4)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIInChI=1S/C24H28N4O3/c1-13-22(14(2)31-27-13)15-4-9-20-19(10-15)25-23(24-12-16(24)11-21(29)26-24)28(20)17-5-7-18(30-3)8-6-17/h4,9-10,16-18H,5-8,11-12H2,1-3H3,(H,26,29)/t16-,17?,18?,24+/m1/s1/i3D3
InChIKeyXXJBZDXESQOLMS-IATHVVMBSA-N
MW423.53 g/mol
LogP4.17
Rot. Bonds5

About (1S,5S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one

(1S,5S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one (PubChem CID 164851370) has the molecular formula C24H28N4O3 and a molecular weight of 423.53 g/mol. Its IUPAC name is (1S,5S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name(1S,5S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one
PubChem CID164851370
Molecular FormulaC24H28N4O3
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name(1S,5S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one
SMILES[2H]C([2H])([2H])OC1CCC(n2c([C@]34C[C@H]3CC(=O)N4)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIInChI=1S/C24H28N4O3/c1-13-22(14(2)31-27-13)15-4-9-20-19(10-15)25-23(24-12-16(24)11-21(29)26-24)28(20)17-5-7-18(30-3)8-6-17/h4,9-10,16-18H,5-8,11-12H2,1-3H3,(H,26,29)/t16-,17?,18?,24+/m1/s1/i3D3
InChIKeyXXJBZDXESQOLMS-IATHVVMBSA-N
XLogP4.17
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,5S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one with MolForge

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Related Compounds

(1S,5S)-2-(3,4-difluorophenyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one
CID 164851377
5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 154948466
(4S)-3-(3,5-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one
CID 164851367
(3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-3-fluoropyrrolidin-2-one
CID 177380217
(4S)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-3-(4-fluoro-3-methylphenyl)-2,4-dihydro-1,3-oxazine
CID 166060694
(4S)-3-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one
CID 167321137
(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3,3-difluoropyrrolidin-2-one
CID 177380219
(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
(4S)-3-(4-chlorophenyl)-4-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-2,4-dihydro-1,3-oxazine
CID 166060685
5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-hydroxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 154948654
1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one
CID 139035552
tert-butyl N-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]propyl]carbamate
CID 164851405

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one?
The IUPAC name of (1S,5S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one (CID 164851370) is (1S,5S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for (1S,5S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one?
The canonical SMILES for (1S,5S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one is [2H]C([2H])([2H])OC1CCC(n2c([C@]34C[C@H]3CC(=O)N4)nc3cc(-c4c(C)noc4C)ccc32)CC1.
What is the InChIKey of (1S,5S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one?
The InChIKey is XXJBZDXESQOLMS-IATHVVMBSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-13-22(14(2)31-27-13)15-4-9-20-19(10-15)25-23(24-12-16(24)11-21(29)26-24)28(20)17-5-7-18(30-3)8-6-17/h4,9-10,16-18H,5-8,11-12H2,1-3H3,(H,26,29)/t16-,17?,18?,24+/m1/s1/i3D3.
What are the key properties of (1S,5S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one?
(1S,5S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one has a molecular weight of 423.53 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 164851370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).