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

C17H20N4OS — CID 76542730

IUPAC[2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-amino-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
SMILESCc1cccc(-c2sc(N)nc2C(=O)N2CC3CC3C2CN)c1
InChIInChI=1S/C17H20N4OS/c1-9-3-2-4-10(5-9)15-14(20-17(19)23-15)16(22)21-8-11-6-12(11)13(21)7-18/h2-5,11-13H,6-8,18H2,1H3,(H2,19,20)
InChIKeyGTBCZONIKKFZJG-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.12
Rot. Bonds3

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

[2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-amino-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 76542730) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is [2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-amino-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-amino-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
PubChem CID76542730
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name[2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-amino-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
SMILESCc1cccc(-c2sc(N)nc2C(=O)N2CC3CC3C2CN)c1
InChIInChI=1S/C17H20N4OS/c1-9-3-2-4-10(5-9)15-14(20-17(19)23-15)16(22)21-8-11-6-12(11)13(21)7-18/h2-5,11-13H,6-8,18H2,1H3,(H2,19,20)
InChIKeyGTBCZONIKKFZJG-UHFFFAOYSA-N
XLogP2.12
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
[(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)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 87523905
[(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-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-(trifluoromethyl)benzamide
CID 87456817
N-[[(1R,2S,5S)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methoxybenzamide
CID 57489275
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
[(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]methanesulfonamide
CID 68634181
[(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
2,4-dimethyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-thiazole-5-carboxamide
CID 24815862

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-amino-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-amino-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone (CID 76542730) is [2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-amino-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-amino-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-amino-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone is Cc1cccc(-c2sc(N)nc2C(=O)N2CC3CC3C2CN)c1.
What is the InChIKey of [2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-amino-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is GTBCZONIKKFZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-9-3-2-4-10(5-9)15-14(20-17(19)23-15)16(22)21-8-11-6-12(11)13(21)7-18/h2-5,11-13H,6-8,18H2,1H3,(H2,19,20).
What are the key properties of [2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-amino-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
[2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-amino-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 328.44 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-amino-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 76542730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).