2-(3-ethynylphenyl)-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one

C20H22N4O4S — CID 145143403

IUPAC2-(3-ethynylphenyl)-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#Cc1cccc(-c2nc(C(N)=O)c(NC3COC3)s2)c1.CN1CC[C@H](O)C1=O
InChIInChI=1S/C15H13N3O2S.C5H9NO2/c1-2-9-4-3-5-10(6-9)14-18-12(13(16)19)15(21-14)17-11-7-20-8-11;1-6-3-2-4(7)5(6)8/h1,3-6,11,17H,7-8H2,(H2,16,19);4,7H,2-3H2,1H3/t;4-/m.0/s1
InChIKeyAUXGRQBHROORIK-VWMHFEHESA-N
MW414.49 g/mol
LogP0.91
Rot. Bonds4

About 2-(3-ethynylphenyl)-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one

2-(3-ethynylphenyl)-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 145143403) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-(3-ethynylphenyl)-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name2-(3-ethynylphenyl)-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID145143403
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name2-(3-ethynylphenyl)-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#Cc1cccc(-c2nc(C(N)=O)c(NC3COC3)s2)c1.CN1CC[C@H](O)C1=O
InChIInChI=1S/C15H13N3O2S.C5H9NO2/c1-2-9-4-3-5-10(6-9)14-18-12(13(16)19)15(21-14)17-11-7-20-8-11;1-6-3-2-4(7)5(6)8/h1,3-6,11,17H,7-8H2,(H2,16,19);4,7H,2-3H2,1H3/t;4-/m.0/s1
InChIKeyAUXGRQBHROORIK-VWMHFEHESA-N
XLogP0.91
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethynylphenyl)-5-(methanesulfonamido)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143406
5-(dimethylcarbamoylamino)-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143227
5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;ethane;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143255
2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxylic acid
CID 122508719
5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one
CID 142292306
acetylene;4-amino-1-(3-ethynylphenyl)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143343
4-acetamido-1-(3-ethynylphenyl)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143114
4-acetamido-1-(3-ethynylphenyl)pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143357
6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 144793987
acetylene;1-(3-ethynylphenyl)-4-(methylamino)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143188
3-(3-ethynylphenyl)indazole-1-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 144793213
2-(5-ethynyl-2-methylphenyl)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143428

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethynylphenyl)-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 2-(3-ethynylphenyl)-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one (CID 145143403) is 2-(3-ethynylphenyl)-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 2-(3-ethynylphenyl)-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 2-(3-ethynylphenyl)-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one is C#Cc1cccc(-c2nc(C(N)=O)c(NC3COC3)s2)c1.CN1CC[C@H](O)C1=O.
What is the InChIKey of 2-(3-ethynylphenyl)-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is AUXGRQBHROORIK-VWMHFEHESA-N. The full InChI is InChI=1S/C15H13N3O2S.C5H9NO2/c1-2-9-4-3-5-10(6-9)14-18-12(13(16)19)15(21-14)17-11-7-20-8-11;1-6-3-2-4(7)5(6)8/h1,3-6,11,17H,7-8H2,(H2,16,19);4,7H,2-3H2,1H3/t;4-/m.0/s1.
What are the key properties of 2-(3-ethynylphenyl)-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one?
2-(3-ethynylphenyl)-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 414.49 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylphenyl)-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 145143403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).