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

C18H21N3OS — CID 68650119

IUPAC[(5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@H]3CC3C2CN)c1
InChIInChI=1S/C18H21N3OS/c1-10-4-3-5-12(6-10)17-16(20-11(2)23-17)18(22)21-9-13-7-14(13)15(21)8-19/h3-6,13-15H,7-9,19H2,1-2H3/t13-,14?,15?/m1/s1
InChIKeyDAIYTUIQDGVBSQ-WLYUNCDWSA-N
MW327.45 g/mol
LogP2.85
Rot. Bonds3

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

[(5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 68650119) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is [(5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
PubChem CID68650119
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name[(5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@H]3CC3C2CN)c1
InChIInChI=1S/C18H21N3OS/c1-10-4-3-5-12(6-10)17-16(20-11(2)23-17)18(22)21-9-13-7-14(13)15(21)8-19/h3-6,13-15H,7-9,19H2,1-2H3/t13-,14?,15?/m1/s1
InChIKeyDAIYTUIQDGVBSQ-WLYUNCDWSA-N
XLogP2.85
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone (CID 68650119) is [(5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone is Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@H]3CC3C2CN)c1.
What is the InChIKey of [(5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is DAIYTUIQDGVBSQ-WLYUNCDWSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-10-4-3-5-12(6-10)17-16(20-11(2)23-17)18(22)21-9-13-7-14(13)15(21)8-19/h3-6,13-15H,7-9,19H2,1-2H3/t13-,14?,15?/m1/s1.
What are the key properties of [(5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
[(5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 327.45 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 68650119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).