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

C22H27N5O2S — CID 653168

IUPAC1-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=C(CSc1nnc2n(C3CCCC3)c(=O)c3ccccc3n12)N1CCCCCC1
InChIInChI=1S/C22H27N5O2S/c28-19(25-13-7-1-2-8-14-25)15-30-22-24-23-21-26(16-9-3-4-10-16)20(29)17-11-5-6-12-18(17)27(21)22/h5-6,11-12,16H,1-4,7-10,13-15H2
InChIKeyVRERRRRVEGQDFG-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.65
Rot. Bonds4

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

1-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 653168) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID653168
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name1-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=C(CSc1nnc2n(C3CCCC3)c(=O)c3ccccc3n12)N1CCCCCC1
InChIInChI=1S/C22H27N5O2S/c28-19(25-13-7-1-2-8-14-25)15-30-22-24-23-21-26(16-9-3-4-10-16)20(29)17-11-5-6-12-18(17)27(21)22/h5-6,11-12,16H,1-4,7-10,13-15H2
InChIKeyVRERRRRVEGQDFG-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 653168) is 1-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=C(CSc1nnc2n(C3CCCC3)c(=O)c3ccccc3n12)N1CCCCCC1.
What is the InChIKey of 1-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is VRERRRRVEGQDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c28-19(25-13-7-1-2-8-14-25)15-30-22-24-23-21-26(16-9-3-4-10-16)20(29)17-11-5-6-12-18(17)27(21)22/h5-6,11-12,16H,1-4,7-10,13-15H2.
What are the key properties of 1-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 425.56 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 653168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).