N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide

C18H18N4O5S2 — CID 3519283

IUPACN-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)c1
InChIInChI=1S/C18H18N4O5S2/c1-25-11-5-6-13(26-2)12(8-11)20-15(23)10-29-18-22-21-16(27-18)9-19-17(24)14-4-3-7-28-14/h3-8H,9-10H2,1-2H3,(H,19,24)(H,20,23)
InChIKeyWTQZZTCHTGQEPY-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.81
Rot. Bonds9

About N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide

N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 3519283) has the molecular formula C18H18N4O5S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide
PubChem CID3519283
Molecular FormulaC18H18N4O5S2
Molecular Weight434.50 g/mol
Exact Mass434.07
IUPAC NameN-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)c1
InChIInChI=1S/C18H18N4O5S2/c1-25-11-5-6-13(26-2)12(8-11)20-15(23)10-29-18-22-21-16(27-18)9-19-17(24)14-4-3-7-28-14/h3-8H,9-10H2,1-2H3,(H,19,24)(H,20,23)
InChIKeyWTQZZTCHTGQEPY-UHFFFAOYSA-N
XLogP2.81
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide (CID 3519283) is N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide is COc1ccc(OC)c(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)c1.
What is the InChIKey of N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide?
The InChIKey is WTQZZTCHTGQEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S2/c1-25-11-5-6-13(26-2)12(8-11)20-15(23)10-29-18-22-21-16(27-18)9-19-17(24)14-4-3-7-28-14/h3-8H,9-10H2,1-2H3,(H,19,24)(H,20,23).
What are the key properties of N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide?
N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 3519283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).