N-(6-oxaspiro[4.5]decan-9-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

C17H22N4O2S2 — CID 102559979

IUPACN-(6-oxaspiro[4.5]decan-9-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESO=C(Cn1c(-c2cccs2)n[nH]c1=S)NC1CCOC2(CCCC2)C1
InChIInChI=1S/C17H22N4O2S2/c22-14(18-12-5-8-23-17(10-12)6-1-2-7-17)11-21-15(19-20-16(21)24)13-4-3-9-25-13/h3-4,9,12H,1-2,5-8,10-11H2,(H,18,22)(H,20,24)
InChIKeyQTAKWQPOADCQHL-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.28
Rot. Bonds4

About N-(6-oxaspiro[4.5]decan-9-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

N-(6-oxaspiro[4.5]decan-9-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 102559979) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-(6-oxaspiro[4.5]decan-9-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-(6-oxaspiro[4.5]decan-9-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID102559979
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC NameN-(6-oxaspiro[4.5]decan-9-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESO=C(Cn1c(-c2cccs2)n[nH]c1=S)NC1CCOC2(CCCC2)C1
InChIInChI=1S/C17H22N4O2S2/c22-14(18-12-5-8-23-17(10-12)6-1-2-7-17)11-21-15(19-20-16(21)24)13-4-3-9-25-13/h3-4,9,12H,1-2,5-8,10-11H2,(H,18,22)(H,20,24)
InChIKeyQTAKWQPOADCQHL-UHFFFAOYSA-N
XLogP3.28
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-oxaspiro[4.5]decan-9-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-(6-oxaspiro[4.5]decan-9-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (CID 102559979) is N-(6-oxaspiro[4.5]decan-9-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-(6-oxaspiro[4.5]decan-9-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-(6-oxaspiro[4.5]decan-9-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is O=C(Cn1c(-c2cccs2)n[nH]c1=S)NC1CCOC2(CCCC2)C1.
What is the InChIKey of N-(6-oxaspiro[4.5]decan-9-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is QTAKWQPOADCQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c22-14(18-12-5-8-23-17(10-12)6-1-2-7-17)11-21-15(19-20-16(21)24)13-4-3-9-25-13/h3-4,9,12H,1-2,5-8,10-11H2,(H,18,22)(H,20,24).
What are the key properties of N-(6-oxaspiro[4.5]decan-9-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
N-(6-oxaspiro[4.5]decan-9-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 378.52 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-oxaspiro[4.5]decan-9-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 102559979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).