N-[(4-ethoxyphenyl)methyl]-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-3-carboxamide

C24H25N3O2S — CID 112805655

IUPACN-[(4-ethoxyphenyl)methyl]-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(CN(CCCn2ccnc2)C(=O)c2csc3ccccc23)cc1
InChIInChI=1S/C24H25N3O2S/c1-2-29-20-10-8-19(9-11-20)16-27(14-5-13-26-15-12-25-18-26)24(28)22-17-30-23-7-4-3-6-21(22)23/h3-4,6-12,15,17-18H,2,5,13-14,16H2,1H3
InChIKeyJLJHUSHSPFLOTG-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.23
Rot. Bonds9

About N-[(4-ethoxyphenyl)methyl]-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-3-carboxamide

N-[(4-ethoxyphenyl)methyl]-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-3-carboxamide (PubChem CID 112805655) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-3-carboxamide
PubChem CID112805655
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC NameN-[(4-ethoxyphenyl)methyl]-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(CN(CCCn2ccnc2)C(=O)c2csc3ccccc23)cc1
InChIInChI=1S/C24H25N3O2S/c1-2-29-20-10-8-19(9-11-20)16-27(14-5-13-26-15-12-25-18-26)24(28)22-17-30-23-7-4-3-6-21(22)23/h3-4,6-12,15,17-18H,2,5,13-14,16H2,1H3
InChIKeyJLJHUSHSPFLOTG-UHFFFAOYSA-N
XLogP5.23
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(thiophen-2-ylmethyl)urea
CID 55766950
1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)urea
CID 47023595
3-ethyl-1-(3-imidazol-1-ylpropyl)-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42699795
1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 55794944
N-(3-imidazol-1-ylpropyl)-N-(pyridin-4-ylmethyl)isoquinoline-1-carboxamide
CID 46982202
N-ethyl-N-(3-hydroxypropyl)-1-benzothiophene-3-carboxamide
CID 115771813
3-(4-bromophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42699799
2-(4-ethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]acetamide
CID 37426208
N-butyl-N-(2-hydroxyethyl)-1-benzothiophene-3-carboxamide
CID 54942944
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)acetamide
CID 16824221
4-(hydroxymethyl)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)benzamide
CID 46982431
N-(3-imidazol-1-yl-2-methylpropyl)-1-benzothiophene-3-carboxamide
CID 122141828

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-3-carboxamide (CID 112805655) is N-[(4-ethoxyphenyl)methyl]-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-3-carboxamide is CCOc1ccc(CN(CCCn2ccnc2)C(=O)c2csc3ccccc23)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-3-carboxamide?
The InChIKey is JLJHUSHSPFLOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-2-29-20-10-8-19(9-11-20)16-27(14-5-13-26-15-12-25-18-26)24(28)22-17-30-23-7-4-3-6-21(22)23/h3-4,6-12,15,17-18H,2,5,13-14,16H2,1H3.
What are the key properties of N-[(4-ethoxyphenyl)methyl]-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-3-carboxamide?
N-[(4-ethoxyphenyl)methyl]-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-3-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 112805655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).