N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide

C20H18N4OS — CID 90666387

IUPACN-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide
SMILESO=C(NCCn1cc(Cc2csc3ccccc23)nn1)c1ccccc1
InChIInChI=1S/C20H18N4OS/c25-20(15-6-2-1-3-7-15)21-10-11-24-13-17(22-23-24)12-16-14-26-19-9-5-4-8-18(16)19/h1-9,13-14H,10-12H2,(H,21,25)
InChIKeyAKDZBOHYSHWVEF-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.51
Rot. Bonds6

About N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide

N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide (PubChem CID 90666387) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide
PubChem CID90666387
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC NameN-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide
SMILESO=C(NCCn1cc(Cc2csc3ccccc23)nn1)c1ccccc1
InChIInChI=1S/C20H18N4OS/c25-20(15-6-2-1-3-7-15)21-10-11-24-13-17(22-23-24)12-16-14-26-19-9-5-4-8-18(16)19/h1-9,13-14H,10-12H2,(H,21,25)
InChIKeyAKDZBOHYSHWVEF-UHFFFAOYSA-N
XLogP3.51
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-Aminophenyl)-4-(1-(2-(3-thienyl)ethyl)-1H-1,2,3-triazol-4-yl)benzamide
CID 71721946
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-5-phenylthiophene-3-carboxamide
CID 71450701
3-phenyl-6-((4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1H-1,2,3-triazol-1-yl)methyl)benzo[b]thiophene-2-carboxamide
CID 16068009
N-methyl-3-phenyl-6-((4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1H-1,2,3-triazol-1-yl)methyl)benzo[b]thiophene-2-carboxamide
CID 16068235
(S)-3-phenyl-6-((4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1H-1,2,3-triazol-1-yl)methyl)benzo[b]thiophene-2-carboxamide
CID 50925497
[(1R)-2-(4-phenyltriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid
CID 71550247
4-[5-[2-[4-(Hydroxymethyl)triazol-1-yl]ethylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide
CID 168281156
N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-phenylpropyl]thiophene-3-carboxamide
CID 53378188
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-phenylmethyl]thiophene-3-carboxamide
CID 53378295
4-({Acetyl[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]amino}methyl)-N-[2-amino-5-(2-thienyl)phenyl]benzamide
CID 59627261
N'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methylene]-1-benzothiophene-3-carbohydrazide
CID 5412247
N-(2-pyridin-2-ylethyl)-2-thiophen-3-yl-1-benzothiophene-3-carboxamide
CID 44202235

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide?
The IUPAC name of N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide (CID 90666387) is N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide.
What is the SMILES notation for N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide?
The canonical SMILES for N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide is O=C(NCCn1cc(Cc2csc3ccccc23)nn1)c1ccccc1.
What is the InChIKey of N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide?
The InChIKey is AKDZBOHYSHWVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c25-20(15-6-2-1-3-7-15)21-10-11-24-13-17(22-23-24)12-16-14-26-19-9-5-4-8-18(16)19/h1-9,13-14H,10-12H2,(H,21,25).
What are the key properties of N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide?
N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide has a molecular weight of 362.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide is sourced from PubChem (CID 90666387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).