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

C17H18FN3OS — CID 67081101

IUPAC[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2[C@H](CN)C[C@@H]3C[C@@H]32)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)21-13(8-19)6-11-7-14(11)21/h2-5,11,13-14H,6-8,19H2,1H3/t11-,13+,14+/m1/s1
InChIKeyNESUJRTUYRQKLV-XBFCOCLRSA-N
MW331.42 g/mol
LogP2.82
Rot. Bonds3

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

[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 67081101) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID67081101
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2[C@H](CN)C[C@@H]3C[C@@H]32)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)21-13(8-19)6-11-7-14(11)21/h2-5,11,13-14H,6-8,19H2,1H3/t11-,13+,14+/m1/s1
InChIKeyNESUJRTUYRQKLV-XBFCOCLRSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone;1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 171924824
[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67081765
N-[[(3S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 24989837
[(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
N-[[(1S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide
CID 67081374
[2-amino-5-(3-fluorophenyl)-1,3-thiazol-4-yl]-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone;2,2-difluoro-1,3-benzodioxole-4-carboxylic acid
CID 162622590
[(2S,3aS,6aS)-2-(aminomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 68565508
5-fluoro-1-methyl-N-[[(1S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]indole-2-carboxamide
CID 67081534
2-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 150137862
2-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzothiazole-7-carboxamide
CID 159664938
4-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2,3-benzothiadiazole-5-carboxamide
CID 152633609
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]carbamate
CID 87261117

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(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) is [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2[C@H](CN)C[C@@H]3C[C@@H]32)c(-c2cccc(F)c2)s1.
What is the InChIKey of [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is NESUJRTUYRQKLV-XBFCOCLRSA-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)21-13(8-19)6-11-7-14(11)21/h2-5,11,13-14H,6-8,19H2,1H3/t11-,13+,14+/m1/s1.
What are the key properties of [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 331.42 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 67081101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).