3-(4-methoxyanilino)-1-[4-methyl-2-(1-octylpyridin-1-ium-4-yl)-1,3-thiazol-5-yl]prop-2-en-1-one

C27H34N3O2S+ — CID 53396661

IUPAC3-(4-methoxyanilino)-1-[4-methyl-2-(1-octylpyridin-1-ium-4-yl)-1,3-thiazol-5-yl]prop-2-en-1-one
SMILESCCCCCCCC[n+]1ccc(-c2nc(C)c(C(=O)C=CNc3ccc(OC)cc3)s2)cc1
InChIInChI=1S/C27H33N3O2S/c1-4-5-6-7-8-9-18-30-19-15-22(16-20-30)27-29-21(2)26(33-27)25(31)14-17-28-23-10-12-24(32-3)13-11-23/h10-17,19-20H,4-9,18H2,1-3H3/p+1
InChIKeyWPQXJFYNWHMXKO-UHFFFAOYSA-O
MW464.66 g/mol
LogP6.58
Rot. Bonds13

About 3-(4-methoxyanilino)-1-[4-methyl-2-(1-octylpyridin-1-ium-4-yl)-1,3-thiazol-5-yl]prop-2-en-1-one

3-(4-methoxyanilino)-1-[4-methyl-2-(1-octylpyridin-1-ium-4-yl)-1,3-thiazol-5-yl]prop-2-en-1-one (PubChem CID 53396661) has the molecular formula C27H34N3O2S+ and a molecular weight of 464.66 g/mol. Its IUPAC name is 3-(4-methoxyanilino)-1-[4-methyl-2-(1-octylpyridin-1-ium-4-yl)-1,3-thiazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-methoxyanilino)-1-[4-methyl-2-(1-octylpyridin-1-ium-4-yl)-1,3-thiazol-5-yl]prop-2-en-1-one
PubChem CID53396661
Molecular FormulaC27H34N3O2S+
Molecular Weight464.66 g/mol
Exact Mass464.24
IUPAC Name3-(4-methoxyanilino)-1-[4-methyl-2-(1-octylpyridin-1-ium-4-yl)-1,3-thiazol-5-yl]prop-2-en-1-one
SMILESCCCCCCCC[n+]1ccc(-c2nc(C)c(C(=O)C=CNc3ccc(OC)cc3)s2)cc1
InChIInChI=1S/C27H33N3O2S/c1-4-5-6-7-8-9-18-30-19-15-22(16-20-30)27-29-21(2)26(33-27)25(31)14-17-28-23-10-12-24(32-3)13-11-23/h10-17,19-20H,4-9,18H2,1-3H3/p+1
InChIKeyWPQXJFYNWHMXKO-UHFFFAOYSA-O
XLogP6.58
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.66
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(4-methoxyanilino)-1-[4-methyl-2-(1-octylpyridin-1-ium-4-yl)-1,3-thiazol-5-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-(pyridin-3-ylamino)prop-2-en-1-one
CID 1477662
2-(4-fluorophenyl)-N-(4-hexoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108788224
2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 82427094
2-(4-methoxyphenyl)-4-methyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 24667908
4-methyl-2-[4-(pentanoylamino)phenyl]-1,3-thiazole-5-carboxylic acid
CID 39163887
(Z)-1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one
CID 97357706
2-(4-ethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16562673
3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 172677917
2-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 9400718
4-methyl-2-(4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 4980405
N'-(4-butoxybenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 7970481
(E)-1-[2-(4-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 14003546

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyanilino)-1-[4-methyl-2-(1-octylpyridin-1-ium-4-yl)-1,3-thiazol-5-yl]prop-2-en-1-one?
The IUPAC name of 3-(4-methoxyanilino)-1-[4-methyl-2-(1-octylpyridin-1-ium-4-yl)-1,3-thiazol-5-yl]prop-2-en-1-one (CID 53396661) is 3-(4-methoxyanilino)-1-[4-methyl-2-(1-octylpyridin-1-ium-4-yl)-1,3-thiazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-methoxyanilino)-1-[4-methyl-2-(1-octylpyridin-1-ium-4-yl)-1,3-thiazol-5-yl]prop-2-en-1-one?
The canonical SMILES for 3-(4-methoxyanilino)-1-[4-methyl-2-(1-octylpyridin-1-ium-4-yl)-1,3-thiazol-5-yl]prop-2-en-1-one is CCCCCCCC[n+]1ccc(-c2nc(C)c(C(=O)C=CNc3ccc(OC)cc3)s2)cc1.
What is the InChIKey of 3-(4-methoxyanilino)-1-[4-methyl-2-(1-octylpyridin-1-ium-4-yl)-1,3-thiazol-5-yl]prop-2-en-1-one?
The InChIKey is WPQXJFYNWHMXKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H33N3O2S/c1-4-5-6-7-8-9-18-30-19-15-22(16-20-30)27-29-21(2)26(33-27)25(31)14-17-28-23-10-12-24(32-3)13-11-23/h10-17,19-20H,4-9,18H2,1-3H3/p+1.
What are the key properties of 3-(4-methoxyanilino)-1-[4-methyl-2-(1-octylpyridin-1-ium-4-yl)-1,3-thiazol-5-yl]prop-2-en-1-one?
3-(4-methoxyanilino)-1-[4-methyl-2-(1-octylpyridin-1-ium-4-yl)-1,3-thiazol-5-yl]prop-2-en-1-one has a molecular weight of 464.66 g/mol, XLogP of 6.58, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyanilino)-1-[4-methyl-2-(1-octylpyridin-1-ium-4-yl)-1,3-thiazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 53396661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).