4-(3-methylbutyl)-1-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H29N5O2S — CID 7713402

About 4-(3-methylbutyl)-1-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(3-methylbutyl)-1-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 7713402) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 4-(3-methylbutyl)-1-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-(3-methylbutyl)-1-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 7713402
• Molecular Formula: C22H29N5O2S
• Molecular Weight: 427.57 g/mol
• Exact Mass: 427.20
• IUPAC Name: 4-(3-methylbutyl)-1-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CC(C)CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N3CCCCC3)nnc12
• InChI: InChI=1S/C22H29N5O2S/c1-15(2)11-14-26-20(29)17-9-5-6-10-18(17)27-21(26)23-24-22(27)30-16(3)19(28)25-12-7-4-8-13-25/h5-6,9-10,15-16H,4,7-8,11-14H2,1-3H3/t16-/m1/s1
• InChIKey: UUJQAWCCAYHSBZ-MRXNPFEDSA-N
• XLogP: 3.58
• TPSA: 72.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.57
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-1-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 4-(3-methylbutyl)-1-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 7713402) is 4-(3-methylbutyl)-1-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 4-(3-methylbutyl)-1-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 4-(3-methylbutyl)-1-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(C)CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N3CCCCC3)nnc12.

What is the InChIKey of 4-(3-methylbutyl)-1-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is UUJQAWCCAYHSBZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-15(2)11-14-26-20(29)17-9-5-6-10-18(17)27-21(26)23-24-22(27)30-16(3)19(28)25-12-7-4-8-13-25/h5-6,9-10,15-16H,4,7-8,11-14H2,1-3H3/t16-/m1/s1.

What are the key properties of 4-(3-methylbutyl)-1-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

4-(3-methylbutyl)-1-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 427.57 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methylbutyl)-1-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 7713402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).