5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one

C18H18N4O3S — CID 142292306

IUPAC5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one
SMILESC#Cc1cccc(-c2nc(C(N)=O)c(N)s2)c1.CN1C(=O)C(O)C2CC21
InChIInChI=1S/C12H9N3OS.C6H9NO2/c1-2-7-4-3-5-8(6-7)12-15-9(10(13)16)11(14)17-12;1-7-4-2-3(4)5(8)6(7)9/h1,3-6H,14H2,(H2,13,16);3-5,8H,2H2,1H3
InChIKeyCQPHCHGZEMDEDX-UHFFFAOYSA-N
MW370.43 g/mol
LogP0.68
Rot. Bonds2

About 5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one

5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one (PubChem CID 142292306) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one
PubChem CID142292306
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one
SMILESC#Cc1cccc(-c2nc(C(N)=O)c(N)s2)c1.CN1C(=O)C(O)C2CC21
InChIInChI=1S/C12H9N3OS.C6H9NO2/c1-2-7-4-3-5-8(6-7)12-15-9(10(13)16)11(14)17-12;1-7-4-2-3(4)5(8)6(7)9/h1,3-6H,14H2,(H2,13,16);3-5,8H,2H2,1H3
InChIKeyCQPHCHGZEMDEDX-UHFFFAOYSA-N
XLogP0.68
TPSA122.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;ethane;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143255
5-(dimethylcarbamoylamino)-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143227
2-(3-ethynylphenyl)-5-(methanesulfonamido)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143406
2-(3-ethynylphenyl)-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143403
5-amino-2-[3-[3-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)prop-1-ynyl]phenyl]-1,3-thiazole-4-carboxamide
CID 123732109
5-amino-2-[3-(1,2-oxazol-3-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 170414131
acetylene;4-amino-1-(3-ethynylphenyl)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143343
2-(3-ethynylphenyl)-5-methyl-1,3-oxazole-4-carboxamide
CID 145143182
ethyl 2-(3-ethynylphenyl)-5-[(1-methylpyrazol-4-yl)amino]-1,3-thiazole-4-carboxylate
CID 145143329
5-(3,3-difluorocyclobutyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide
CID 145143384
6-(3-ethynylphenyl)-4-methylpyridine-2-carboxamide
CID 144793661
6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 144793987

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one?
The IUPAC name of 5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one (CID 142292306) is 5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for 5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one?
The canonical SMILES for 5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one is C#Cc1cccc(-c2nc(C(N)=O)c(N)s2)c1.CN1C(=O)C(O)C2CC21.
What is the InChIKey of 5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one?
The InChIKey is CQPHCHGZEMDEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS.C6H9NO2/c1-2-7-4-3-5-8(6-7)12-15-9(10(13)16)11(14)17-12;1-7-4-2-3(4)5(8)6(7)9/h1,3-6H,14H2,(H2,13,16);3-5,8H,2H2,1H3.
What are the key properties of 5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one?
5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one has a molecular weight of 370.43 g/mol, XLogP of 0.68, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 142292306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).