1-(2-hydroxyethyl)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinazolin-2-one

C17H25N3O3S — CID 18588246

IUPAC1-(2-hydroxyethyl)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinazolin-2-one
SMILESO=C(CSc1nc(=O)n(CCO)c2c1CCCC2)N1CCCCC1
InChIInChI=1S/C17H25N3O3S/c21-11-10-20-14-7-3-2-6-13(14)16(18-17(20)23)24-12-15(22)19-8-4-1-5-9-19/h21H,1-12H2
InChIKeyYPKXJAFPJLQEIA-UHFFFAOYSA-N
MW351.47 g/mol
LogP1.22
Rot. Bonds5

About 1-(2-hydroxyethyl)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinazolin-2-one

1-(2-hydroxyethyl)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinazolin-2-one (PubChem CID 18588246) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinazolin-2-one.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinazolin-2-one
PubChem CID18588246
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name1-(2-hydroxyethyl)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinazolin-2-one
SMILESO=C(CSc1nc(=O)n(CCO)c2c1CCCC2)N1CCCCC1
InChIInChI=1S/C17H25N3O3S/c21-11-10-20-14-7-3-2-6-13(14)16(18-17(20)23)24-12-15(22)19-8-4-1-5-9-19/h21H,1-12H2
InChIKeyYPKXJAFPJLQEIA-UHFFFAOYSA-N
XLogP1.22
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinazolin-2-one?
The IUPAC name of 1-(2-hydroxyethyl)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinazolin-2-one (CID 18588246) is 1-(2-hydroxyethyl)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinazolin-2-one.
What is the SMILES notation for 1-(2-hydroxyethyl)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinazolin-2-one?
The canonical SMILES for 1-(2-hydroxyethyl)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinazolin-2-one is O=C(CSc1nc(=O)n(CCO)c2c1CCCC2)N1CCCCC1.
What is the InChIKey of 1-(2-hydroxyethyl)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinazolin-2-one?
The InChIKey is YPKXJAFPJLQEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c21-11-10-20-14-7-3-2-6-13(14)16(18-17(20)23)24-12-15(22)19-8-4-1-5-9-19/h21H,1-12H2.
What are the key properties of 1-(2-hydroxyethyl)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinazolin-2-one?
1-(2-hydroxyethyl)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinazolin-2-one has a molecular weight of 351.47 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinazolin-2-one is sourced from PubChem (CID 18588246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).