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

C17H19N3O3S — CID 897082

IUPAC2-[[(E)-3-(4-methoxyphenyl)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)cc1
InChIInChI=1S/C17H19N3O3S/c1-11-15(16(22)20(2)3)24-17(18-11)19-14(21)10-7-12-5-8-13(23-4)9-6-12/h5-10H,1-4H3,(H,18,19,21)/b10-7+
InChIKeyPTWGXESOJMANAQ-JXMROGBWSA-N
MW345.42 g/mol
LogP2.81
Rot. Bonds5

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

2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (PubChem CID 897082) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
PubChem CID897082
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name2-[[(E)-3-(4-methoxyphenyl)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)cc1
InChIInChI=1S/C17H19N3O3S/c1-11-15(16(22)20(2)3)24-17(18-11)19-14(21)10-7-12-5-8-13(23-4)9-6-12/h5-10H,1-4H3,(H,18,19,21)/b10-7+
InChIKeyPTWGXESOJMANAQ-JXMROGBWSA-N
XLogP2.81
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dimethoxybenzoyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 897375
N-(5-acetyl-4-methyl(1,3-thiazol-2-yl))-4-(2-methylphenoxy)butanamide
CID 1637639
Methyl 2-(4-ethoxybenzamido)-4-methylthiazole-5-carboxylate
CID 1877175
Prop-2-enyl 2-[(4-methoxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2138172
1-[2-[(2-Methoxyphenyl)methylamino]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 2443329
(2-Anilino-4-methyl-1,3-thiazol-5-yl)-(4-methoxyphenyl)methanone
CID 2814831
4-{N-[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}phenyl acetate
CID 2992172
Ethyl 2-[(2-ethoxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3149826
2-{[3-(4-methoxyphenyl)propanoyl]amino}-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 4466078
Methyl 4-methyl-2-[2-(4-methylphenoxy)acetamido]-1,3-thiazole-5-carboxylate
CID 698158
2-({[(4-methoxybenzoyl)amino]carbothioyl}amino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 1000196
1-[4-Methyl-2-[2-(4-methylphenoxy)ethylamino]-5-thiazolyl]ethanone
CID 1980098

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (CID 897082) is 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[(E)-3-(4-methoxyphenyl)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)cc1.
What is the InChIKey of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is PTWGXESOJMANAQ-JXMROGBWSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-11-15(16(22)20(2)3)24-17(18-11)19-14(21)10-7-12-5-8-13(23-4)9-6-12/h5-10H,1-4H3,(H,18,19,21)/b10-7+.
What are the key properties of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 897082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).