4-[2-(3,5-dimethoxyphenyl)ethynyl]-2-(1-prop-1-enylpyrrolidin-3-yl)-1,3-thiazole-5-carboxamide

C21H23N3O3S — CID 175459247

IUPAC4-[2-(3,5-dimethoxyphenyl)ethynyl]-2-(1-prop-1-enylpyrrolidin-3-yl)-1,3-thiazole-5-carboxamide
SMILESCC=CN1CCC(c2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)s2)C1
InChIInChI=1S/C21H23N3O3S/c1-4-8-24-9-7-15(13-24)21-23-18(19(28-21)20(22)25)6-5-14-10-16(26-2)12-17(11-14)27-3/h4,8,10-12,15H,7,9,13H2,1-3H3,(H2,22,25)
InChIKeyOFJPGBYSRXWZIY-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.98
Rot. Bonds5

About 4-[2-(3,5-dimethoxyphenyl)ethynyl]-2-(1-prop-1-enylpyrrolidin-3-yl)-1,3-thiazole-5-carboxamide

4-[2-(3,5-dimethoxyphenyl)ethynyl]-2-(1-prop-1-enylpyrrolidin-3-yl)-1,3-thiazole-5-carboxamide (PubChem CID 175459247) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-[2-(3,5-dimethoxyphenyl)ethynyl]-2-(1-prop-1-enylpyrrolidin-3-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-[2-(3,5-dimethoxyphenyl)ethynyl]-2-(1-prop-1-enylpyrrolidin-3-yl)-1,3-thiazole-5-carboxamide
PubChem CID175459247
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name4-[2-(3,5-dimethoxyphenyl)ethynyl]-2-(1-prop-1-enylpyrrolidin-3-yl)-1,3-thiazole-5-carboxamide
SMILESCC=CN1CCC(c2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)s2)C1
InChIInChI=1S/C21H23N3O3S/c1-4-8-24-9-7-15(13-24)21-23-18(19(28-21)20(22)25)6-5-14-10-16(26-2)12-17(11-14)27-3/h4,8,10-12,15H,7,9,13H2,1-3H3,(H2,22,25)
InChIKeyOFJPGBYSRXWZIY-UHFFFAOYSA-N
XLogP2.98
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
CID 134366109
3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]pyrazine-2-carboxamide
CID 175275090
4-amino-6-[2-(3,5-dimethoxyphenyl)ethynyl]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide
CID 174223191
1-[(3R)-3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-yn-1-one
CID 138714090
3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]pyrazine-2-carboxamide
CID 175274931
3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 161247071
5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 138734922
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid
CID 175251735
5-[(3S)-1-(3,5-dimethoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 94088683
3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-oxo-1-pyrrolidin-3-ylbut-3-enyl)amino]pyrazine-2-carboxamide
CID 175274928
1-[(3R)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]ethanone
CID 51867849

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethoxyphenyl)ethynyl]-2-(1-prop-1-enylpyrrolidin-3-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-[2-(3,5-dimethoxyphenyl)ethynyl]-2-(1-prop-1-enylpyrrolidin-3-yl)-1,3-thiazole-5-carboxamide (CID 175459247) is 4-[2-(3,5-dimethoxyphenyl)ethynyl]-2-(1-prop-1-enylpyrrolidin-3-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-[2-(3,5-dimethoxyphenyl)ethynyl]-2-(1-prop-1-enylpyrrolidin-3-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-[2-(3,5-dimethoxyphenyl)ethynyl]-2-(1-prop-1-enylpyrrolidin-3-yl)-1,3-thiazole-5-carboxamide is CC=CN1CCC(c2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)s2)C1.
What is the InChIKey of 4-[2-(3,5-dimethoxyphenyl)ethynyl]-2-(1-prop-1-enylpyrrolidin-3-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is OFJPGBYSRXWZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-4-8-24-9-7-15(13-24)21-23-18(19(28-21)20(22)25)6-5-14-10-16(26-2)12-17(11-14)27-3/h4,8,10-12,15H,7,9,13H2,1-3H3,(H2,22,25).
What are the key properties of 4-[2-(3,5-dimethoxyphenyl)ethynyl]-2-(1-prop-1-enylpyrrolidin-3-yl)-1,3-thiazole-5-carboxamide?
4-[2-(3,5-dimethoxyphenyl)ethynyl]-2-(1-prop-1-enylpyrrolidin-3-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethoxyphenyl)ethynyl]-2-(1-prop-1-enylpyrrolidin-3-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 175459247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).