N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H25N5O4S — CID 1150259

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)cc1OC
InChIInChI=1S/C24H25N5O4S/c1-31-20-8-7-17(13-21(20)32-2)9-11-26-22(30)16-34-24-28-27-23(18-5-3-10-25-14-18)29(24)15-19-6-4-12-33-19/h3-8,10,12-14H,9,11,15-16H2,1-2H3,(H,26,30)
InChIKeyNAOVWOMKNXVGFP-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.45
Rot. Bonds11

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1150259) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1150259
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)cc1OC
InChIInChI=1S/C24H25N5O4S/c1-31-20-8-7-17(13-21(20)32-2)9-11-26-22(30)16-34-24-28-27-23(18-5-3-10-25-14-18)29(24)15-19-6-4-12-33-19/h3-8,10,12-14H,9,11,15-16H2,1-2H3,(H,26,30)
InChIKeyNAOVWOMKNXVGFP-UHFFFAOYSA-N
XLogP3.45
TPSA104.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16599930
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 8580623
2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylacetamide
CID 8580635
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 662733
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 78764597
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 35774100
N-[2-(4-chlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782542
N-(4-acetamidophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071133
methyl 4-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1071137
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7443102
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 17485289
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3177769

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1150259) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NAOVWOMKNXVGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-31-20-8-7-17(13-21(20)32-2)9-11-26-22(30)16-34-24-28-27-23(18-5-3-10-25-14-18)29(24)15-19-6-4-12-33-19/h3-8,10,12-14H,9,11,15-16H2,1-2H3,(H,26,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 479.56 g/mol, XLogP of 3.45, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1150259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).