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

C18H18N4O3S2 — CID 3482340

IUPACN-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)c(C)c1
InChIInChI=1S/C18H18N4O3S2/c1-11-5-6-13(12(2)8-11)20-15(23)10-27-18-22-21-16(25-18)9-19-17(24)14-4-3-7-26-14/h3-8H,9-10H2,1-2H3,(H,19,24)(H,20,23)
InChIKeyAPRTWZCXUOMHGN-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.41
Rot. Bonds7

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

N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 3482340) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide
PubChem CID3482340
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC NameN-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)c(C)c1
InChIInChI=1S/C18H18N4O3S2/c1-11-5-6-13(12(2)8-11)20-15(23)10-27-18-22-21-16(25-18)9-19-17(24)14-4-3-7-26-14/h3-8H,9-10H2,1-2H3,(H,19,24)(H,20,23)
InChIKeyAPRTWZCXUOMHGN-UHFFFAOYSA-N
XLogP3.41
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide (CID 3482340) is N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide is Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)c(C)c1.
What is the InChIKey of N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide?
The InChIKey is APRTWZCXUOMHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-11-5-6-13(12(2)8-11)20-15(23)10-27-18-22-21-16(25-18)9-19-17(24)14-4-3-7-26-14/h3-8H,9-10H2,1-2H3,(H,19,24)(H,20,23).
What are the key properties of N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide?
N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 3482340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).