N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide

C16H18N4O4S2 — CID 3231560

IUPACN-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)c1
InChIInChI=1S/C16H18N4O4S2/c1-23-10-5-6-12(24-2)11(7-10)17-13(21)8-25-16-20-19-15(26-16)18-14(22)9-3-4-9/h5-7,9H,3-4,8H2,1-2H3,(H,17,21)(H,18,19,22)
InChIKeyYAUICKAUEUGINT-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.63
Rot. Bonds8

About N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide

N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (PubChem CID 3231560) has the molecular formula C16H18N4O4S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
PubChem CID3231560
Molecular FormulaC16H18N4O4S2
Molecular Weight394.48 g/mol
Exact Mass394.08
IUPAC NameN-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)c1
InChIInChI=1S/C16H18N4O4S2/c1-23-10-5-6-12(24-2)11(7-10)17-13(21)8-25-16-20-19-15(26-16)18-14(22)9-3-4-9/h5-7,9H,3-4,8H2,1-2H3,(H,17,21)(H,18,19,22)
InChIKeyYAUICKAUEUGINT-UHFFFAOYSA-N
XLogP2.63
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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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-thiadiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (CID 3231560) is N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide is COc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)c1.
What is the InChIKey of N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is YAUICKAUEUGINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S2/c1-23-10-5-6-12(24-2)11(7-10)17-13(21)8-25-16-20-19-15(26-16)18-14(22)9-3-4-9/h5-7,9H,3-4,8H2,1-2H3,(H,17,21)(H,18,19,22).
What are the key properties of N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 394.48 g/mol, XLogP of 2.63, 8 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-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 3231560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).