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

C19H21N3O2S — CID 68633676

IUPAC(1S,2S,5R)-3-[5-(3,5-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCc1cc(C)cc(-c2sc(C)nc2C(=O)N2C[C@@H]3C[C@@H]3[C@H]2C(N)=O)c1
InChIInChI=1S/C19H21N3O2S/c1-9-4-10(2)6-12(5-9)17-15(21-11(3)25-17)19(24)22-8-13-7-14(13)16(22)18(20)23/h4-6,13-14,16H,7-8H2,1-3H3,(H2,20,23)/t13-,14-,16-/m0/s1
InChIKeyODCHFRXLGUJHTB-DZKIICNBSA-N
MW355.46 g/mol
LogP2.68
Rot. Bonds3

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

(1S,2S,5R)-3-[5-(3,5-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 68633676) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is (1S,2S,5R)-3-[5-(3,5-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,5R)-3-[5-(3,5-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID68633676
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name(1S,2S,5R)-3-[5-(3,5-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCc1cc(C)cc(-c2sc(C)nc2C(=O)N2C[C@@H]3C[C@@H]3[C@H]2C(N)=O)c1
InChIInChI=1S/C19H21N3O2S/c1-9-4-10(2)6-12(5-9)17-15(21-11(3)25-17)19(24)22-8-13-7-14(13)16(22)18(20)23/h4-6,13-14,16H,7-8H2,1-3H3,(H2,20,23)/t13-,14-,16-/m0/s1
InChIKeyODCHFRXLGUJHTB-DZKIICNBSA-N
XLogP2.68
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-3-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 68632827
(1S,2S,5R)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 87523905
(3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 67411747
(1S,2S,5R)-3-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 68634906
[(5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 68650119
[(1S,2R,5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 68650121
2-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 67411286
2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 67411156
(1S)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 68632511
[(3aS)-3-(aminomethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 67409593
[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 68632496
N-[3-[4-[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-2-methyl-1,3-thiazol-5-yl]phenyl]acetamide
CID 68633902

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-[5-(3,5-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1S,2S,5R)-3-[5-(3,5-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 68633676) is (1S,2S,5R)-3-[5-(3,5-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1S,2S,5R)-3-[5-(3,5-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1S,2S,5R)-3-[5-(3,5-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is Cc1cc(C)cc(-c2sc(C)nc2C(=O)N2C[C@@H]3C[C@@H]3[C@H]2C(N)=O)c1.
What is the InChIKey of (1S,2S,5R)-3-[5-(3,5-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is ODCHFRXLGUJHTB-DZKIICNBSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-9-4-10(2)6-12(5-9)17-15(21-11(3)25-17)19(24)22-8-13-7-14(13)16(22)18(20)23/h4-6,13-14,16H,7-8H2,1-3H3,(H2,20,23)/t13-,14-,16-/m0/s1.
What are the key properties of (1S,2S,5R)-3-[5-(3,5-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1S,2S,5R)-3-[5-(3,5-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 355.46 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-3-[5-(3,5-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 68633676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).