3-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide

C17H23N5O4S — CID 55681265

IUPAC3-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(-c2ccco2)nn(CN2CCC3(CC2)OCCO3)c1=S
InChIInChI=1S/C17H23N5O4S/c18-14(23)3-6-21-15(13-2-1-9-24-13)19-22(16(21)27)12-20-7-4-17(5-8-20)25-10-11-26-17/h1-2,9H,3-8,10-12H2,(H2,18,23)
InChIKeyWBMRSASMBZUCHT-UHFFFAOYSA-N
MW393.47 g/mol
LogP1.35
Rot. Bonds6

About 3-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide

3-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide (PubChem CID 55681265) has the molecular formula C17H23N5O4S and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide
PubChem CID55681265
Molecular FormulaC17H23N5O4S
Molecular Weight393.47 g/mol
Exact Mass393.15
IUPAC Name3-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(-c2ccco2)nn(CN2CCC3(CC2)OCCO3)c1=S
InChIInChI=1S/C17H23N5O4S/c18-14(23)3-6-21-15(13-2-1-9-24-13)19-22(16(21)27)12-20-7-4-17(5-8-20)25-10-11-26-17/h1-2,9H,3-8,10-12H2,(H2,18,23)
InChIKeyWBMRSASMBZUCHT-UHFFFAOYSA-N
XLogP1.35
TPSA100.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 3-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide (CID 55681265) is 3-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide is NC(=O)CCn1c(-c2ccco2)nn(CN2CCC3(CC2)OCCO3)c1=S.
What is the InChIKey of 3-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide?
The InChIKey is WBMRSASMBZUCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4S/c18-14(23)3-6-21-15(13-2-1-9-24-13)19-22(16(21)27)12-20-7-4-17(5-8-20)25-10-11-26-17/h1-2,9H,3-8,10-12H2,(H2,18,23).
What are the key properties of 3-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide?
3-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide has a molecular weight of 393.47 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 55681265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).