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

C17H17FN4O2S — CID 173112583

IUPAC(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide
SMILESC[C@H]1C[C@@]2(C(N)=O)C[C@@H]2N1C(=O)c1nc(N)sc1-c1cccc(F)c1
InChIInChI=1S/C17H17FN4O2S/c1-8-6-17(15(19)24)7-11(17)22(8)14(23)12-13(25-16(20)21-12)9-3-2-4-10(18)5-9/h2-5,8,11H,6-7H2,1H3,(H2,19,24)(H2,20,21)/t8-,11-,17+/m0/s1
InChIKeyPRTFFJYRWTUFMK-QVPHYQLJSA-N
MW360.41 g/mol
LogP2.01
Rot. Bonds3

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

(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide (PubChem CID 173112583) has the molecular formula C17H17FN4O2S and a molecular weight of 360.41 g/mol. Its IUPAC name is (1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide
PubChem CID173112583
Molecular FormulaC17H17FN4O2S
Molecular Weight360.41 g/mol
Exact Mass360.11
IUPAC Name(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide
SMILESC[C@H]1C[C@@]2(C(N)=O)C[C@@H]2N1C(=O)c1nc(N)sc1-c1cccc(F)c1
InChIInChI=1S/C17H17FN4O2S/c1-8-6-17(15(19)24)7-11(17)22(8)14(23)12-13(25-16(20)21-12)9-3-2-4-10(18)5-9/h2-5,8,11H,6-7H2,1H3,(H2,19,24)(H2,20,21)/t8-,11-,17+/m0/s1
InChIKeyPRTFFJYRWTUFMK-QVPHYQLJSA-N
XLogP2.01
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide?
The IUPAC name of (1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide (CID 173112583) is (1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-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-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide?
The canonical SMILES for (1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide is C[C@H]1C[C@@]2(C(N)=O)C[C@@H]2N1C(=O)c1nc(N)sc1-c1cccc(F)c1.
What is the InChIKey of (1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide?
The InChIKey is PRTFFJYRWTUFMK-QVPHYQLJSA-N. The full InChI is InChI=1S/C17H17FN4O2S/c1-8-6-17(15(19)24)7-11(17)22(8)14(23)12-13(25-16(20)21-12)9-3-2-4-10(18)5-9/h2-5,8,11H,6-7H2,1H3,(H2,19,24)(H2,20,21)/t8-,11-,17+/m0/s1.
What are the key properties of (1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide?
(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide has a molecular weight of 360.41 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide is sourced from PubChem (CID 173112583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).