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

C18H22N4OS — CID 68632676

IUPAC[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(dimethylamino)-5-phenyl-1,3-thiazol-4-yl]methanone
SMILESCN(C)c1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CN)c(-c2ccccc2)s1
InChIInChI=1S/C18H22N4OS/c1-21(2)18-20-15(16(24-18)11-6-4-3-5-7-11)17(23)22-10-12-8-13(12)14(22)9-19/h3-7,12-14H,8-10,19H2,1-2H3/t12-,13-,14+/m0/s1
InChIKeyHUTNOQCGMLMQMS-MELADBBJSA-N
MW342.47 g/mol
LogP2.30
Rot. Bonds4

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

[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(dimethylamino)-5-phenyl-1,3-thiazol-4-yl]methanone (PubChem CID 68632676) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is [(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(dimethylamino)-5-phenyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(dimethylamino)-5-phenyl-1,3-thiazol-4-yl]methanone
PubChem CID68632676
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(dimethylamino)-5-phenyl-1,3-thiazol-4-yl]methanone
SMILESCN(C)c1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CN)c(-c2ccccc2)s1
InChIInChI=1S/C18H22N4OS/c1-21(2)18-20-15(16(24-18)11-6-4-3-5-7-11)17(23)22-10-12-8-13(12)14(22)9-19/h3-7,12-14H,8-10,19H2,1-2H3/t12-,13-,14+/m0/s1
InChIKeyHUTNOQCGMLMQMS-MELADBBJSA-N
XLogP2.30
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
[(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
[2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-amino-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 76542730
[(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-[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
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
[(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,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 67286400
[2-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 25126924
2-(dimethylamino)-5-phenyl-1,3-thiazole-4-carboxylic acid
CID 66865715
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(dimethylamino)-5-phenyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(dimethylamino)-5-phenyl-1,3-thiazol-4-yl]methanone (CID 68632676) is [(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(dimethylamino)-5-phenyl-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]-[2-(dimethylamino)-5-phenyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(dimethylamino)-5-phenyl-1,3-thiazol-4-yl]methanone is CN(C)c1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CN)c(-c2ccccc2)s1.
What is the InChIKey of [(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(dimethylamino)-5-phenyl-1,3-thiazol-4-yl]methanone?
The InChIKey is HUTNOQCGMLMQMS-MELADBBJSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-21(2)18-20-15(16(24-18)11-6-4-3-5-7-11)17(23)22-10-12-8-13(12)14(22)9-19/h3-7,12-14H,8-10,19H2,1-2H3/t12-,13-,14+/m0/s1.
What are the key properties of [(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(dimethylamino)-5-phenyl-1,3-thiazol-4-yl]methanone?
[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(dimethylamino)-5-phenyl-1,3-thiazol-4-yl]methanone has a molecular weight of 342.47 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]-[2-(dimethylamino)-5-phenyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 68632676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).