4-cyclopentyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H27N5O2S — CID 648940

IUPAC4-cyclopentyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC1CCCN(C(=O)CSc2nnc3n(C4CCCC4)c(=O)c4ccccc4n23)C1
InChIInChI=1S/C22H27N5O2S/c1-15-7-6-12-25(13-15)19(28)14-30-22-24-23-21-26(16-8-2-3-9-16)20(29)17-10-4-5-11-18(17)27(21)22/h4-5,10-11,15-16H,2-3,6-9,12-14H2,1H3
InChIKeyZNAHIHCSHWVPKF-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.51
Rot. Bonds4

About 4-cyclopentyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-cyclopentyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 648940) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 4-cyclopentyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-cyclopentyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID648940
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name4-cyclopentyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC1CCCN(C(=O)CSc2nnc3n(C4CCCC4)c(=O)c4ccccc4n23)C1
InChIInChI=1S/C22H27N5O2S/c1-15-7-6-12-25(13-15)19(28)14-30-22-24-23-21-26(16-8-2-3-9-16)20(29)17-10-4-5-11-18(17)27(21)22/h4-5,10-11,15-16H,2-3,6-9,12-14H2,1H3
InChIKeyZNAHIHCSHWVPKF-UHFFFAOYSA-N
XLogP3.51
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-cyclopentyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 648940) is 4-cyclopentyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-cyclopentyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-cyclopentyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC1CCCN(C(=O)CSc2nnc3n(C4CCCC4)c(=O)c4ccccc4n23)C1.
What is the InChIKey of 4-cyclopentyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is ZNAHIHCSHWVPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-15-7-6-12-25(13-15)19(28)14-30-22-24-23-21-26(16-8-2-3-9-16)20(29)17-10-4-5-11-18(17)27(21)22/h4-5,10-11,15-16H,2-3,6-9,12-14H2,1H3.
What are the key properties of 4-cyclopentyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-cyclopentyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 425.56 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 648940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).