N-(1-benzofuran-6-yl)-2-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H20N4O2S — CID 146616614

IUPACN-(1-benzofuran-6-yl)-2-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc3ccoc3c2)nnc1C1C=CC=CC1
InChIInChI=1S/C20H20N4O2S/c1-2-24-19(15-6-4-3-5-7-15)22-23-20(24)27-13-18(25)21-16-9-8-14-10-11-26-17(14)12-16/h3-6,8-12,15H,2,7,13H2,1H3,(H,21,25)
InChIKeyCCDYFHJMWXBMSS-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.37
Rot. Bonds6

About N-(1-benzofuran-6-yl)-2-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(1-benzofuran-6-yl)-2-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 146616614) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-(1-benzofuran-6-yl)-2-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-benzofuran-6-yl)-2-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID146616614
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC NameN-(1-benzofuran-6-yl)-2-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc3ccoc3c2)nnc1C1C=CC=CC1
InChIInChI=1S/C20H20N4O2S/c1-2-24-19(15-6-4-3-5-7-15)22-23-20(24)27-13-18(25)21-16-9-8-14-10-11-26-17(14)12-16/h3-6,8-12,15H,2,7,13H2,1H3,(H,21,25)
InChIKeyCCDYFHJMWXBMSS-UHFFFAOYSA-N
XLogP4.37
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 855136
1-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide
CID 146616399
N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3217163
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 857466
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 8724023
N-(3-bromophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8723716
N-(3-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 855094
2-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126344958
2-[[5-(5,6-dihydro-[1,3]dioxolo[4,5-b]pyridin-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 146616364
methyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 8723742
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1079521
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
CID 27272546

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-6-yl)-2-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1-benzofuran-6-yl)-2-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 146616614) is N-(1-benzofuran-6-yl)-2-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1-benzofuran-6-yl)-2-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1-benzofuran-6-yl)-2-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc3ccoc3c2)nnc1C1C=CC=CC1.
What is the InChIKey of N-(1-benzofuran-6-yl)-2-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is CCDYFHJMWXBMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-2-24-19(15-6-4-3-5-7-15)22-23-20(24)27-13-18(25)21-16-9-8-14-10-11-26-17(14)12-16/h3-6,8-12,15H,2,7,13H2,1H3,(H,21,25).
What are the key properties of N-(1-benzofuran-6-yl)-2-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1-benzofuran-6-yl)-2-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 380.47 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-6-yl)-2-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 146616614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).