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

C18H18N4O4S2 — CID 3633236

IUPACN-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)cc1
InChIInChI=1S/C18H18N4O4S2/c1-2-25-13-7-5-12(6-8-13)20-15(23)11-28-18-22-21-16(26-18)10-19-17(24)14-4-3-9-27-14/h3-9H,2,10-11H2,1H3,(H,19,24)(H,20,23)
InChIKeyDMTZSJYXZTWCLJ-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.19
Rot. Bonds9

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

N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 3633236) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide
PubChem CID3633236
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC NameN-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)cc1
InChIInChI=1S/C18H18N4O4S2/c1-2-25-13-7-5-12(6-8-13)20-15(23)11-28-18-22-21-16(26-18)10-19-17(24)14-4-3-9-27-14/h3-9H,2,10-11H2,1H3,(H,19,24)(H,20,23)
InChIKeyDMTZSJYXZTWCLJ-UHFFFAOYSA-N
XLogP3.19
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide (CID 3633236) is N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide is CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)cc1.
What is the InChIKey of N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide?
The InChIKey is DMTZSJYXZTWCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c1-2-25-13-7-5-12(6-8-13)20-15(23)11-28-18-22-21-16(26-18)10-19-17(24)14-4-3-9-27-14/h3-9H,2,10-11H2,1H3,(H,19,24)(H,20,23).
What are the key properties of N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide?
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 3633236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).