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

C19H21N3O2S — CID 67081380

IUPAC(1S,3S,5S)-2-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1nc(C(=O)N2[C@H](C(N)=O)C[C@@H]3C[C@@H]32)c(-c2ccc(C)c(C)c2)s1
InChIInChI=1S/C19H21N3O2S/c1-9-4-5-12(6-10(9)2)17-16(21-11(3)25-17)19(24)22-14-7-13(14)8-15(22)18(20)23/h4-6,13-15H,7-8H2,1-3H3,(H2,20,23)/t13-,14-,15-/m0/s1
InChIKeyUCKJHSSUAHAUJC-KKUMJFAQSA-N
MW355.46 g/mol
LogP2.82
Rot. Bonds3

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

(1S,3S,5S)-2-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 67081380) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is (1S,3S,5S)-2-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-2-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID67081380
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name(1S,3S,5S)-2-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1nc(C(=O)N2[C@H](C(N)=O)C[C@@H]3C[C@@H]32)c(-c2ccc(C)c(C)c2)s1
InChIInChI=1S/C19H21N3O2S/c1-9-4-5-12(6-10(9)2)17-16(21-11(3)25-17)19(24)22-14-7-13(14)8-15(22)18(20)23/h4-6,13-15H,7-8H2,1-3H3,(H2,20,23)/t13-,14-,15-/m0/s1
InChIKeyUCKJHSSUAHAUJC-KKUMJFAQSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3S,5S)-2-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 67081380) is (1S,3S,5S)-2-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5S)-2-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5S)-2-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1nc(C(=O)N2[C@H](C(N)=O)C[C@@H]3C[C@@H]32)c(-c2ccc(C)c(C)c2)s1.
What is the InChIKey of (1S,3S,5S)-2-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is UCKJHSSUAHAUJC-KKUMJFAQSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-9-4-5-12(6-10(9)2)17-16(21-11(3)25-17)19(24)22-14-7-13(14)8-15(22)18(20)23/h4-6,13-15H,7-8H2,1-3H3,(H2,20,23)/t13-,14-,15-/m0/s1.
What are the key properties of (1S,3S,5S)-2-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3S,5S)-2-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 355.46 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 67081380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).