N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

C25H25N5O4S — CID 3238961

IUPACN-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCOc1ccccc1-n1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C25H25N5O4S/c1-16-10-11-17(2)18(13-16)27-23(31)15-35-25-29-28-22(14-26-24(32)21-9-6-12-34-21)30(25)19-7-4-5-8-20(19)33-3/h4-13H,14-15H2,1-3H3,(H,26,32)(H,27,31)
InChIKeyZCFOALCSPJNEJL-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.15
Rot. Bonds9

About N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 3238961) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID3238961
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC NameN-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCOc1ccccc1-n1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C25H25N5O4S/c1-16-10-11-17(2)18(13-16)27-23(31)15-35-25-29-28-22(14-26-24(32)21-9-6-12-34-21)30(25)19-7-4-5-8-20(19)33-3/h4-13H,14-15H2,1-3H3,(H,26,32)(H,27,31)
InChIKeyZCFOALCSPJNEJL-UHFFFAOYSA-N
XLogP4.15
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 3238961) is N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is COc1ccccc1-n1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C)ccc1C.
What is the InChIKey of N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is ZCFOALCSPJNEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-16-10-11-17(2)18(13-16)27-23(31)15-35-25-29-28-22(14-26-24(32)21-9-6-12-34-21)30(25)19-7-4-5-8-20(19)33-3/h4-13H,14-15H2,1-3H3,(H,26,32)(H,27,31).
What are the key properties of N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 491.57 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 3238961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).