2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

C18H21N3O4S — CID 1222836

IUPAC2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1OC
InChIInChI=1S/C18H21N3O4S/c1-11-16(17(23)21(2)3)26-18(19-11)20-15(22)9-7-12-6-8-13(24-4)14(10-12)25-5/h6-10H,1-5H3,(H,19,20,22)/b9-7+
InChIKeyKMXSIRADIPEIHY-VQHVLOKHSA-N
MW375.45 g/mol
LogP2.82
Rot. Bonds6

About 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (PubChem CID 1222836) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
PubChem CID1222836
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1OC
InChIInChI=1S/C18H21N3O4S/c1-11-16(17(23)21(2)3)26-18(19-11)20-15(22)9-7-12-6-8-13(24-4)14(10-12)25-5/h6-10H,1-5H3,(H,19,20,22)/b9-7+
InChIKeyKMXSIRADIPEIHY-VQHVLOKHSA-N
XLogP2.82
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 803577
2-[(3,4-dimethoxybenzoyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 897375
1-[2-[2-(3,4-Dimethoxyphenyl)ethylamino]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 963393
2-{[3-(4-methoxyphenyl)propanoyl]amino}-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 4466078
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dimethoxybenzamide
CID 737692
2-({[(4-methoxybenzoyl)amino]carbothioyl}amino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 1000196
N,N,4-trimethyl-2-({[(4-propoxybenzoyl)amino]carbothioyl}amino)-1,3-thiazole-5-carboxamide
CID 1767991
Ethyl 2-({[(3-methoxybenzoyl)amino]carbonothioyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
CID 2185566
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]benzamide
CID 2329165
2-amino-N'-(3,4-dimethoxybenzylidene)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 5398450
tert-butyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 25663100
1-(5-Acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(4-methoxyphenyl)methyl]urea
CID 127040286

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (CID 1222836) is 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is COc1ccc(/C=C/C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1OC.
What is the InChIKey of 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is KMXSIRADIPEIHY-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-11-16(17(23)21(2)3)26-18(19-11)20-15(22)9-7-12-6-8-13(24-4)14(10-12)25-5/h6-10H,1-5H3,(H,19,20,22)/b9-7+.
What are the key properties of 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 1222836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).