3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one

C17H19N3O4S — CID 3358550

IUPAC3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(Cn1c(=S)[nH]c2ccccc2c1=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C17H19N3O4S/c21-14(19-7-5-17(6-8-19)23-9-10-24-17)11-20-15(22)12-3-1-2-4-13(12)18-16(20)25/h1-4H,5-11H2,(H,18,25)
InChIKeyPGESINMPRXCOLU-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.42
Rot. Bonds2

About 3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 3358550) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID3358550
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(Cn1c(=S)[nH]c2ccccc2c1=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C17H19N3O4S/c21-14(19-7-5-17(6-8-19)23-9-10-24-17)11-20-15(22)12-3-1-2-4-13(12)18-16(20)25/h1-4H,5-11H2,(H,18,25)
InChIKeyPGESINMPRXCOLU-UHFFFAOYSA-N
XLogP1.42
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.42
H-Bond Donors ≤ 51
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 3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 3358550) is 3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one is O=C(Cn1c(=S)[nH]c2ccccc2c1=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of 3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is PGESINMPRXCOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c21-14(19-7-5-17(6-8-19)23-9-10-24-17)11-20-15(22)12-3-1-2-4-13(12)18-16(20)25/h1-4H,5-11H2,(H,18,25).
What are the key properties of 3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 361.42 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 3358550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).