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

C16H18N4O3S2 — CID 1470627

IUPACN-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1
InChIInChI=1S/C16H18N4O3S2/c1-2-23-12-7-5-11(6-8-12)17-13(21)9-24-16-20-19-15(25-16)18-14(22)10-3-4-10/h5-8,10H,2-4,9H2,1H3,(H,17,21)(H,18,19,22)
InChIKeyFMJXNTKUJXOASW-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.02
Rot. Bonds8

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

N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (PubChem CID 1470627) has the molecular formula C16H18N4O3S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
PubChem CID1470627
Molecular FormulaC16H18N4O3S2
Molecular Weight378.48 g/mol
Exact Mass378.08
IUPAC NameN-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1
InChIInChI=1S/C16H18N4O3S2/c1-2-23-12-7-5-11(6-8-12)17-13(21)9-24-16-20-19-15(25-16)18-14(22)10-3-4-10/h5-8,10H,2-4,9H2,1H3,(H,17,21)(H,18,19,22)
InChIKeyFMJXNTKUJXOASW-UHFFFAOYSA-N
XLogP3.02
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (CID 1470627) is N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide is CCOc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1.
What is the InChIKey of N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is FMJXNTKUJXOASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S2/c1-2-23-12-7-5-11(6-8-12)17-13(21)9-24-16-20-19-15(25-16)18-14(22)10-3-4-10/h5-8,10H,2-4,9H2,1H3,(H,17,21)(H,18,19,22).
What are the key properties of N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 378.48 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 1470627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).