[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C17H18FN3OS — CID 68632496

IUPAC[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CN)c(-c2cccc(F)c2)s1
InChIInChI=1S/C17H18FN3OS/c1-9-20-15(16(23-9)10-3-2-4-12(18)5-10)17(22)21-8-11-6-13(11)14(21)7-19/h2-5,11,13-14H,6-8,19H2,1H3/t11-,13-,14+/m0/s1
InChIKeySBTVKSPZNMGTGQ-FPMFFAJLSA-N
MW331.42 g/mol
LogP2.68
Rot. Bonds3

About [(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 68632496) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is [(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID68632496
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CN)c(-c2cccc(F)c2)s1
InChIInChI=1S/C17H18FN3OS/c1-9-20-15(16(23-9)10-3-2-4-12(18)5-10)17(22)21-8-11-6-13(11)14(21)7-19/h2-5,11,13-14H,6-8,19H2,1H3/t11-,13-,14+/m0/s1
InChIKeySBTVKSPZNMGTGQ-FPMFFAJLSA-N
XLogP2.68
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone with MolForge

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Related Compounds

[(5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 68650119
[(1S,2R,5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 68650121
[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 68634700
N-[3-[4-[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-2-methyl-1,3-thiazol-5-yl]phenyl]acetamide
CID 68633902
[(3aS)-3-(aminomethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 67409593
[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(3-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone
CID 68633240
N-[3-[4-[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-2-methyl-1,3-thiazol-5-yl]phenyl]methanesulfonamide
CID 68634181
[2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-amino-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 76542730
[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67081101
2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 67411156
2-chloro-4-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 24815097
5-fluoro-2-methoxy-N-[[(2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 66997903

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 68632496) is [(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CN)c(-c2cccc(F)c2)s1.
What is the InChIKey of [(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is SBTVKSPZNMGTGQ-FPMFFAJLSA-N. The full InChI is InChI=1S/C17H18FN3OS/c1-9-20-15(16(23-9)10-3-2-4-12(18)5-10)17(22)21-8-11-6-13(11)14(21)7-19/h2-5,11,13-14H,6-8,19H2,1H3/t11-,13-,14+/m0/s1.
What are the key properties of [(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 331.42 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 68632496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).