4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-1H-quinazolin-2-one

C16H23N3O2S — CID 7185500

IUPAC4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-1H-quinazolin-2-one
SMILESCC1CCN(C(=O)CSc2nc(=O)[nH]c3c2CCCC3)CC1
InChIInChI=1S/C16H23N3O2S/c1-11-6-8-19(9-7-11)14(20)10-22-15-12-4-2-3-5-13(12)17-16(21)18-15/h11H,2-10H2,1H3,(H,17,18,21)
InChIKeyXJIBSHYCLKFVLH-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.00
Rot. Bonds3

About 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-1H-quinazolin-2-one

4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-1H-quinazolin-2-one (PubChem CID 7185500) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-1H-quinazolin-2-one
PubChem CID7185500
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-1H-quinazolin-2-one
SMILESCC1CCN(C(=O)CSc2nc(=O)[nH]c3c2CCCC3)CC1
InChIInChI=1S/C16H23N3O2S/c1-11-6-8-19(9-7-11)14(20)10-22-15-12-4-2-3-5-13(12)17-16(21)18-15/h11H,2-10H2,1H3,(H,17,18,21)
InChIKeyXJIBSHYCLKFVLH-UHFFFAOYSA-N
XLogP2.00
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-1H-quinazolin-2-one?
The IUPAC name of 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-1H-quinazolin-2-one (CID 7185500) is 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-1H-quinazolin-2-one.
What is the SMILES notation for 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-1H-quinazolin-2-one?
The canonical SMILES for 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-1H-quinazolin-2-one is CC1CCN(C(=O)CSc2nc(=O)[nH]c3c2CCCC3)CC1.
What is the InChIKey of 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-1H-quinazolin-2-one?
The InChIKey is XJIBSHYCLKFVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-11-6-8-19(9-7-11)14(20)10-22-15-12-4-2-3-5-13(12)17-16(21)18-15/h11H,2-10H2,1H3,(H,17,18,21).
What are the key properties of 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-1H-quinazolin-2-one?
4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-1H-quinazolin-2-one has a molecular weight of 321.45 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-1H-quinazolin-2-one is sourced from PubChem (CID 7185500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).