N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C25H24N4O5S — CID 4877268

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccco2)cc1
InChIInChI=1S/C25H24N4O5S/c1-16(24(30)26-13-17-5-10-21-22(12-17)34-15-33-21)35-25-28-27-23(18-6-8-19(31-2)9-7-18)29(25)14-20-4-3-11-32-20/h3-12,16H,13-15H2,1-2H3,(H,26,30)
InChIKeyFCZXXGPLVIGIBI-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.12
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 4877268) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID4877268
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccco2)cc1
InChIInChI=1S/C25H24N4O5S/c1-16(24(30)26-13-17-5-10-21-22(12-17)34-15-33-21)35-25-28-27-23(18-6-8-19(31-2)9-7-18)29(25)14-20-4-3-11-32-20/h3-12,16H,13-15H2,1-2H3,(H,26,30)
InChIKeyFCZXXGPLVIGIBI-UHFFFAOYSA-N
XLogP4.12
TPSA100.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 4877268) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(-c2nnc(SC(C)C(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccco2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is FCZXXGPLVIGIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-16(24(30)26-13-17-5-10-21-22(12-17)34-15-33-21)35-25-28-27-23(18-6-8-19(31-2)9-7-18)29(25)14-20-4-3-11-32-20/h3-12,16H,13-15H2,1-2H3,(H,26,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 492.56 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 4877268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).