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

C17H18N4O2S — CID 87523905

IUPAC(1S,2S,5R)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCc1cccc(-c2sc(N)nc2C(=O)N2C[C@@H]3C[C@@H]3[C@H]2C(N)=O)c1
InChIInChI=1S/C17H18N4O2S/c1-8-3-2-4-9(5-8)14-12(20-17(19)24-14)16(23)21-7-10-6-11(10)13(21)15(18)22/h2-5,10-11,13H,6-7H2,1H3,(H2,18,22)(H2,19,20)/t10-,11-,13-/m0/s1
InChIKeyNZYAYVNDZHIEEK-GVXVVHGQSA-N
MW342.42 g/mol
LogP1.65
Rot. Bonds3

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

(1S,2S,5R)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 87523905) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is (1S,2S,5R)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,5R)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID87523905
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name(1S,2S,5R)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCc1cccc(-c2sc(N)nc2C(=O)N2C[C@@H]3C[C@@H]3[C@H]2C(N)=O)c1
InChIInChI=1S/C17H18N4O2S/c1-8-3-2-4-9(5-8)14-12(20-17(19)24-14)16(23)21-7-10-6-11(10)13(21)15(18)22/h2-5,10-11,13H,6-7H2,1H3,(H2,18,22)(H2,19,20)/t10-,11-,13-/m0/s1
InChIKeyNZYAYVNDZHIEEK-GVXVVHGQSA-N
XLogP1.65
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1S,2S,5R)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 87523905) is (1S,2S,5R)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1S,2S,5R)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1S,2S,5R)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is Cc1cccc(-c2sc(N)nc2C(=O)N2C[C@@H]3C[C@@H]3[C@H]2C(N)=O)c1.
What is the InChIKey of (1S,2S,5R)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is NZYAYVNDZHIEEK-GVXVVHGQSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-8-3-2-4-9(5-8)14-12(20-17(19)24-14)16(23)21-7-10-6-11(10)13(21)15(18)22/h2-5,10-11,13H,6-7H2,1H3,(H2,18,22)(H2,19,20)/t10-,11-,13-/m0/s1.
What are the key properties of (1S,2S,5R)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1S,2S,5R)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 87523905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).