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

C15H14N4O4S2 — CID 7191206

IUPACN-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H14N4O4S2/c20-12(16-9-3-4-10-11(5-9)23-7-22-10)6-24-15-19-18-14(25-15)17-13(21)8-1-2-8/h3-5,8H,1-2,6-7H2,(H,16,20)(H,17,18,21)
InChIKeySPPJTOLFXXDBPU-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.35
Rot. Bonds6

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

N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (PubChem CID 7191206) has the molecular formula C15H14N4O4S2 and a molecular weight of 378.44 g/mol. Its IUPAC name is N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
PubChem CID7191206
Molecular FormulaC15H14N4O4S2
Molecular Weight378.44 g/mol
Exact Mass378.05
IUPAC NameN-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H14N4O4S2/c20-12(16-9-3-4-10-11(5-9)23-7-22-10)6-24-15-19-18-14(25-15)17-13(21)8-1-2-8/h3-5,8H,1-2,6-7H2,(H,16,20)(H,17,18,21)
InChIKeySPPJTOLFXXDBPU-UHFFFAOYSA-N
XLogP2.35
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.35
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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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 861220
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 16303108
N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 7191248
N-(5-((2-((3-methoxyphenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 8483114
N-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 16196905
N-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 2532363
2-((5-acetamido-1,3,4-thiadiazol-2-yl)thio)-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acetamide
CID 7191092
N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 7191243
N-Benzo[1,3]dioxol-5-yl-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 855248
N-(5-((2-(benzo[d][1,3]dioxol-5-ylamino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)isobutyramide
CID 7190936
N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 7190937
N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 7191117

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (CID 7191206) is N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide is O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is SPPJTOLFXXDBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S2/c20-12(16-9-3-4-10-11(5-9)23-7-22-10)6-24-15-19-18-14(25-15)17-13(21)8-1-2-8/h3-5,8H,1-2,6-7H2,(H,16,20)(H,17,18,21).
What are the key properties of N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 378.44 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 7191206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).