N-benzyl-N-(furan-2-ylmethyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H22N4O2S2 — CID 37283304

IUPACN-benzyl-N-(furan-2-ylmethyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nncn1CCc1cccs1)N(Cc1ccccc1)Cc1ccco1
InChIInChI=1S/C22H22N4O2S2/c27-21(16-30-22-24-23-17-25(22)11-10-20-9-5-13-29-20)26(15-19-8-4-12-28-19)14-18-6-2-1-3-7-18/h1-9,12-13,17H,10-11,14-16H2
InChIKeyZMCMXZRIWATRHW-UHFFFAOYSA-N
MW438.58 g/mol
LogP4.50
Rot. Bonds10

About N-benzyl-N-(furan-2-ylmethyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzyl-N-(furan-2-ylmethyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 37283304) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is N-benzyl-N-(furan-2-ylmethyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-(furan-2-ylmethyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID37283304
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC NameN-benzyl-N-(furan-2-ylmethyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nncn1CCc1cccs1)N(Cc1ccccc1)Cc1ccco1
InChIInChI=1S/C22H22N4O2S2/c27-21(16-30-22-24-23-17-25(22)11-10-20-9-5-13-29-20)26(15-19-8-4-12-28-19)14-18-6-2-1-3-7-18/h1-9,12-13,17H,10-11,14-16H2
InChIKeyZMCMXZRIWATRHW-UHFFFAOYSA-N
XLogP4.50
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 8631425
N-(3-phenylmethoxypropyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24579600
(2S)-2-phenyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42091861
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 17435078
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 112812136
1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24579538
N-(2-ethoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51294511
3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxopropanoic acid
CID 62232437
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-(furan-2-ylmethyl)acetamide
CID 9019405
N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 78806406
1-(1,3-benzodioxol-5-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17437887
N-benzyl-N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8581957

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(furan-2-ylmethyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-N-(furan-2-ylmethyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 37283304) is N-benzyl-N-(furan-2-ylmethyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-N-(furan-2-ylmethyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-N-(furan-2-ylmethyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nncn1CCc1cccs1)N(Cc1ccccc1)Cc1ccco1.
What is the InChIKey of N-benzyl-N-(furan-2-ylmethyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZMCMXZRIWATRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c27-21(16-30-22-24-23-17-25(22)11-10-20-9-5-13-29-20)26(15-19-8-4-12-28-19)14-18-6-2-1-3-7-18/h1-9,12-13,17H,10-11,14-16H2.
What are the key properties of N-benzyl-N-(furan-2-ylmethyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-N-(furan-2-ylmethyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 438.58 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(furan-2-ylmethyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 37283304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).