(1R,4S,5S)-3-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide

C20H23N3O2S — CID 173104952

IUPAC(1R,4S,5S)-3-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESCc1nc(C(=O)N2C[C@@]3(C(N)=O)C[C@@H]3[C@@H]2C)c(-c2ccc(C)c(C)c2)s1
InChIInChI=1S/C20H23N3O2S/c1-10-5-6-14(7-11(10)2)17-16(22-13(4)26-17)18(24)23-9-20(19(21)25)8-15(20)12(23)3/h5-7,12,15H,8-9H2,1-4H3,(H2,21,25)/t12-,15+,20-/m0/s1
InChIKeyWQBVXORLCHLTBX-VHPWJVAPSA-N
MW369.49 g/mol
LogP3.07
Rot. Bonds3

About (1R,4S,5S)-3-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide

(1R,4S,5S)-3-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 173104952) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is (1R,4S,5S)-3-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S,5S)-3-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID173104952
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name(1R,4S,5S)-3-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESCc1nc(C(=O)N2C[C@@]3(C(N)=O)C[C@@H]3[C@@H]2C)c(-c2ccc(C)c(C)c2)s1
InChIInChI=1S/C20H23N3O2S/c1-10-5-6-14(7-11(10)2)17-16(22-13(4)26-17)18(24)23-9-20(19(21)25)8-15(20)12(23)3/h5-7,12,15H,8-9H2,1-4H3,(H2,21,25)/t12-,15+,20-/m0/s1
InChIKeyWQBVXORLCHLTBX-VHPWJVAPSA-N
XLogP3.07
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-3-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1R,4S,5S)-3-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide (CID 173104952) is (1R,4S,5S)-3-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1R,4S,5S)-3-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1R,4S,5S)-3-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide is Cc1nc(C(=O)N2C[C@@]3(C(N)=O)C[C@@H]3[C@@H]2C)c(-c2ccc(C)c(C)c2)s1.
What is the InChIKey of (1R,4S,5S)-3-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is WQBVXORLCHLTBX-VHPWJVAPSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-10-5-6-14(7-11(10)2)17-16(22-13(4)26-17)18(24)23-9-20(19(21)25)8-15(20)12(23)3/h5-7,12,15H,8-9H2,1-4H3,(H2,21,25)/t12-,15+,20-/m0/s1.
What are the key properties of (1R,4S,5S)-3-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide?
(1R,4S,5S)-3-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 369.49 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-3-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 173104952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).