N-[3-(benzimidazol-1-yl)propyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

C23H24N4O2S — CID 55615670

IUPACN-[3-(benzimidazol-1-yl)propyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(-c2nc(C)c(C(=O)NCCCn3cnc4ccccc43)s2)cc1
InChIInChI=1S/C23H24N4O2S/c1-3-29-18-11-9-17(10-12-18)23-26-16(2)21(30-23)22(28)24-13-6-14-27-15-25-19-7-4-5-8-20(19)27/h4-5,7-12,15H,3,6,13-14H2,1-2H3,(H,24,28)
InChIKeyIQBUXYOPYXCOSB-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.69
Rot. Bonds8

About N-[3-(benzimidazol-1-yl)propyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

N-[3-(benzimidazol-1-yl)propyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 55615670) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)propyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-yl)propyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID55615670
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC NameN-[3-(benzimidazol-1-yl)propyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(-c2nc(C)c(C(=O)NCCCn3cnc4ccccc43)s2)cc1
InChIInChI=1S/C23H24N4O2S/c1-3-29-18-11-9-17(10-12-18)23-26-16(2)21(30-23)22(28)24-13-6-14-27-15-25-19-7-4-5-8-20(19)27/h4-5,7-12,15H,3,6,13-14H2,1-2H3,(H,24,28)
InChIKeyIQBUXYOPYXCOSB-UHFFFAOYSA-N
XLogP4.69
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(benzimidazol-1-yl)propyl]-4-ethoxybenzamide
CID 17499528
2-(4-ethoxyphenyl)-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 68629951
2-(4-methoxyphenyl)-4-methyl-N-(3-phenoxypropyl)-1,3-thiazole-5-carboxamide
CID 22830449
N'-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 55616426
2-(4-methoxyphenyl)-4-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 24554275
2-(4-ethoxyphenyl)-4-methyl-N-(2-piperazin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 119445035
N-(2-amino-2-methylpropyl)-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 119625993
N-[2-[(3-bromobenzoyl)amino]ethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 60614790
N-[3-(benzimidazol-1-yl)propyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 55408128
2-(4-ethoxyphenyl)-4-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 55723032
2-(3-ethoxyphenyl)-4-methyl-N-pentyl-1,3-thiazole-5-carboxamide
CID 143281441
2-(4-ethoxyphenyl)-4-methyl-N'-(1H-pyrrole-2-carbonyl)-1,3-thiazole-5-carbohydrazide
CID 78861222

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 55615670) is N-[3-(benzimidazol-1-yl)propyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[3-(benzimidazol-1-yl)propyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[3-(benzimidazol-1-yl)propyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide is CCOc1ccc(-c2nc(C)c(C(=O)NCCCn3cnc4ccccc43)s2)cc1.
What is the InChIKey of N-[3-(benzimidazol-1-yl)propyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is IQBUXYOPYXCOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-3-29-18-11-9-17(10-12-18)23-26-16(2)21(30-23)22(28)24-13-6-14-27-15-25-19-7-4-5-8-20(19)27/h4-5,7-12,15H,3,6,13-14H2,1-2H3,(H,24,28).
What are the key properties of N-[3-(benzimidazol-1-yl)propyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-[3-(benzimidazol-1-yl)propyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-yl)propyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55615670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).