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

C19H20FN3O2S — CID 173112605

IUPAC(1S,3S,5S)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide
SMILESCc1nc(C(=O)N2[C@H]3C[C@]3(C(N)=O)C[C@@H]2C)c(-c2cccc(F)c2C)s1
InChIInChI=1S/C19H20FN3O2S/c1-9-7-19(18(21)25)8-14(19)23(9)17(24)15-16(26-11(3)22-15)12-5-4-6-13(20)10(12)2/h4-6,9,14H,7-8H2,1-3H3,(H2,21,25)/t9-,14-,19+/m0/s1
InChIKeyVOUNMHAWAVELNH-WNHVPACKSA-N
MW373.45 g/mol
LogP3.04
Rot. Bonds3

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

(1S,3S,5S)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide (PubChem CID 173112605) has the molecular formula C19H20FN3O2S and a molecular weight of 373.45 g/mol. Its IUPAC name is (1S,3S,5S)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide
PubChem CID173112605
Molecular FormulaC19H20FN3O2S
Molecular Weight373.45 g/mol
Exact Mass373.13
IUPAC Name(1S,3S,5S)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide
SMILESCc1nc(C(=O)N2[C@H]3C[C@]3(C(N)=O)C[C@@H]2C)c(-c2cccc(F)c2C)s1
InChIInChI=1S/C19H20FN3O2S/c1-9-7-19(18(21)25)8-14(19)23(9)17(24)15-16(26-11(3)22-15)12-5-4-6-13(20)10(12)2/h4-6,9,14H,7-8H2,1-3H3,(H2,21,25)/t9-,14-,19+/m0/s1
InChIKeyVOUNMHAWAVELNH-WNHVPACKSA-N
XLogP3.04
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3S,5S)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide?
The IUPAC name of (1S,3S,5S)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide (CID 173112605) is (1S,3S,5S)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide.
What is the SMILES notation for (1S,3S,5S)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide?
The canonical SMILES for (1S,3S,5S)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide is Cc1nc(C(=O)N2[C@H]3C[C@]3(C(N)=O)C[C@@H]2C)c(-c2cccc(F)c2C)s1.
What is the InChIKey of (1S,3S,5S)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide?
The InChIKey is VOUNMHAWAVELNH-WNHVPACKSA-N. The full InChI is InChI=1S/C19H20FN3O2S/c1-9-7-19(18(21)25)8-14(19)23(9)17(24)15-16(26-11(3)22-15)12-5-4-6-13(20)10(12)2/h4-6,9,14H,7-8H2,1-3H3,(H2,21,25)/t9-,14-,19+/m0/s1.
What are the key properties of (1S,3S,5S)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide?
(1S,3S,5S)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide has a molecular weight of 373.45 g/mol, XLogP of 3.04, 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-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide is sourced from PubChem (CID 173112605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).