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

C17H18FN3OS — CID 68633240

IUPAC[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(3-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone
SMILESCc1nc(-c2cccc(F)c2)c(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CN)s1
InChIInChI=1S/C17H18FN3OS/c1-9-20-15(10-3-2-4-12(18)5-10)16(23-9)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
InChIKeyXFCVNTURVPBFTE-FPMFFAJLSA-N
MW331.42 g/mol
LogP2.68
Rot. Bonds3

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

[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(3-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 68633240) 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]-[4-(3-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(3-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone
PubChem CID68633240
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]-[4-(3-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone
SMILESCc1nc(-c2cccc(F)c2)c(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CN)s1
InChIInChI=1S/C17H18FN3OS/c1-9-20-15(10-3-2-4-12(18)5-10)16(23-9)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
InChIKeyXFCVNTURVPBFTE-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]-[4-(3-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(3-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(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) is [(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(3-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(3-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(3-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone is Cc1nc(-c2cccc(F)c2)c(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CN)s1.
What is the InChIKey of [(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(3-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is XFCVNTURVPBFTE-FPMFFAJLSA-N. The full InChI is InChI=1S/C17H18FN3OS/c1-9-20-15(10-3-2-4-12(18)5-10)16(23-9)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]-[4-(3-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone?
[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(3-fluorophenyl)-2-methyl-1,3-thiazol-5-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]-[4-(3-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 68633240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).