N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C28H21FN4O4S — CID 83278473

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccccc1CSc1nnc(-c2ccco2)n1-c1ccc(F)cc1
InChIInChI=1S/C28H21FN4O4S/c29-20-8-10-21(11-9-20)33-26(24-6-3-13-35-24)31-32-28(33)38-16-19-4-1-2-5-22(19)27(34)30-15-18-7-12-23-25(14-18)37-17-36-23/h1-14H,15-17H2,(H,30,34)
InChIKeyURDUMZNXAQQLGB-UHFFFAOYSA-N
MW528.57 g/mol
LogP5.62
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 83278473) has the molecular formula C28H21FN4O4S and a molecular weight of 528.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
PubChem CID83278473
Molecular FormulaC28H21FN4O4S
Molecular Weight528.57 g/mol
Exact Mass528.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccccc1CSc1nnc(-c2ccco2)n1-c1ccc(F)cc1
InChIInChI=1S/C28H21FN4O4S/c29-20-8-10-21(11-9-20)33-26(24-6-3-13-35-24)31-32-28(33)38-16-19-4-1-2-5-22(19)27(34)30-15-18-7-12-23-25(14-18)37-17-36-23/h1-14H,15-17H2,(H,30,34)
InChIKeyURDUMZNXAQQLGB-UHFFFAOYSA-N
XLogP5.62
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 91634218
N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83288645
N-[(4-fluorophenyl)methyl]-3-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 90488219
2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
CID 83275085
N-benzyl-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3543882
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83275530
N-[(4-fluorophenyl)methyl]-3-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83277165
3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7112522
N-[(4-fluorophenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83288472
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2703811
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 7989629
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23943336

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 83278473) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is O=C(NCc1ccc2c(c1)OCO2)c1ccccc1CSc1nnc(-c2ccco2)n1-c1ccc(F)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The InChIKey is URDUMZNXAQQLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O4S/c29-20-8-10-21(11-9-20)33-26(24-6-3-13-35-24)31-32-28(33)38-16-19-4-1-2-5-22(19)27(34)30-15-18-7-12-23-25(14-18)37-17-36-23/h1-14H,15-17H2,(H,30,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 528.57 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 83278473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).