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

C20H23N5O4S — CID 145143227

IUPAC5-(dimethylcarbamoylamino)-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#Cc1cccc(-c2nc(C(N)=O)c(NC(=O)N(C)C)s2)c1.CN1CC[C@H](O)C1=O
InChIInChI=1S/C15H14N4O2S.C5H9NO2/c1-4-9-6-5-7-10(8-9)13-17-11(12(16)20)14(22-13)18-15(21)19(2)3;1-6-3-2-4(7)5(6)8/h1,5-8H,2-3H3,(H2,16,20)(H,18,21);4,7H,2-3H2,1H3/t;4-/m.0/s1
InChIKeyNLYVOOKOOWQYEB-VWMHFEHESA-N
MW429.50 g/mol
LogP1.19
Rot. Bonds3

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

5-(dimethylcarbamoylamino)-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 145143227) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is 5-(dimethylcarbamoylamino)-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name5-(dimethylcarbamoylamino)-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID145143227
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Name5-(dimethylcarbamoylamino)-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#Cc1cccc(-c2nc(C(N)=O)c(NC(=O)N(C)C)s2)c1.CN1CC[C@H](O)C1=O
InChIInChI=1S/C15H14N4O2S.C5H9NO2/c1-4-9-6-5-7-10(8-9)13-17-11(12(16)20)14(22-13)18-15(21)19(2)3;1-6-3-2-4(7)5(6)8/h1,5-8H,2-3H3,(H2,16,20)(H,18,21);4,7H,2-3H2,1H3/t;4-/m.0/s1
InChIKeyNLYVOOKOOWQYEB-VWMHFEHESA-N
XLogP1.19
TPSA128.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.19
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

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-ethynylphenyl)-1,3-thiazole-4-carboxamide;ethane;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143255
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
cyclopropanecarbaldehyde;ethane;2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(methylamino)-1,3-thiazole-4-carboxamide
CID 145143258
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 5-(dimethylcarbamoylamino)-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 5-(dimethylcarbamoylamino)-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one (CID 145143227) is 5-(dimethylcarbamoylamino)-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 5-(dimethylcarbamoylamino)-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 5-(dimethylcarbamoylamino)-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one is C#Cc1cccc(-c2nc(C(N)=O)c(NC(=O)N(C)C)s2)c1.CN1CC[C@H](O)C1=O.
What is the InChIKey of 5-(dimethylcarbamoylamino)-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is NLYVOOKOOWQYEB-VWMHFEHESA-N. The full InChI is InChI=1S/C15H14N4O2S.C5H9NO2/c1-4-9-6-5-7-10(8-9)13-17-11(12(16)20)14(22-13)18-15(21)19(2)3;1-6-3-2-4(7)5(6)8/h1,5-8H,2-3H3,(H2,16,20)(H,18,21);4,7H,2-3H2,1H3/t;4-/m.0/s1.
What are the key properties of 5-(dimethylcarbamoylamino)-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one?
5-(dimethylcarbamoylamino)-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 429.50 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylcarbamoylamino)-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 145143227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).