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

C18H18FN3O2S — CID 67081764

IUPAC(1S,3S,5R)-2-[5-(3-fluoro-2-methylphenyl)-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(-c2cccc(F)c2C)s1
InChIInChI=1S/C18H18FN3O2S/c1-8-11(4-3-5-12(8)19)16-15(21-9(2)25-16)18(24)22-13-6-10(13)7-14(22)17(20)23/h3-5,10,13-14H,6-7H2,1-2H3,(H2,20,23)/t10-,13+,14+/m1/s1
InChIKeyQMVWOTDLECEQPZ-SWHYSGLUSA-N
MW359.43 g/mol
LogP2.65
Rot. Bonds3

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

(1S,3S,5R)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 67081764) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is (1S,3S,5R)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5R)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID67081764
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name(1S,3S,5R)-2-[5-(3-fluoro-2-methylphenyl)-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(-c2cccc(F)c2C)s1
InChIInChI=1S/C18H18FN3O2S/c1-8-11(4-3-5-12(8)19)16-15(21-9(2)25-16)18(24)22-13-6-10(13)7-14(22)17(20)23/h3-5,10,13-14H,6-7H2,1-2H3,(H2,20,23)/t10-,13+,14+/m1/s1
InChIKeyQMVWOTDLECEQPZ-SWHYSGLUSA-N
XLogP2.65
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3S,5R)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 67081764) is (1S,3S,5R)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5R)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5R)-2-[5-(3-fluoro-2-methylphenyl)-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(-c2cccc(F)c2C)s1.
What is the InChIKey of (1S,3S,5R)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is QMVWOTDLECEQPZ-SWHYSGLUSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c1-8-11(4-3-5-12(8)19)16-15(21-9(2)25-16)18(24)22-13-6-10(13)7-14(22)17(20)23/h3-5,10,13-14H,6-7H2,1-2H3,(H2,20,23)/t10-,13+,14+/m1/s1.
What are the key properties of (1S,3S,5R)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3S,5R)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 67081764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).