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

C17H16N4O4S — CID 5189191

IUPACN-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide
SMILESCc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)c1
InChIInChI=1S/C17H16N4O4S/c1-11-4-2-5-12(8-11)19-14(22)10-26-17-21-20-15(25-17)9-18-16(23)13-6-3-7-24-13/h2-8H,9-10H2,1H3,(H,18,23)(H,19,22)
InChIKeyACMSXKVWFPKUCG-UHFFFAOYSA-N
MW372.41 g/mol
LogP2.63
Rot. Bonds7

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

N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide (PubChem CID 5189191) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide
PubChem CID5189191
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC NameN-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide
SMILESCc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)c1
InChIInChI=1S/C17H16N4O4S/c1-11-4-2-5-12(8-11)19-14(22)10-26-17-21-20-15(25-17)9-18-16(23)13-6-3-7-24-13/h2-8H,9-10H2,1H3,(H,18,23)(H,19,22)
InChIKeyACMSXKVWFPKUCG-UHFFFAOYSA-N
XLogP2.63
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide (CID 5189191) is N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide is Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)c1.
What is the InChIKey of N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide?
The InChIKey is ACMSXKVWFPKUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-11-4-2-5-12(8-11)19-14(22)10-26-17-21-20-15(25-17)9-18-16(23)13-6-3-7-24-13/h2-8H,9-10H2,1H3,(H,18,23)(H,19,22).
What are the key properties of N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide?
N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide has a molecular weight of 372.41 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 5189191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).