8-chloro-7-(4-methylpiperidin-1-yl)sulfonyl-[1,3]thiazolo[3,2-a]quinazolin-5-one

C16H16ClN3O3S2 — CID 5303297

IUPAC8-chloro-7-(4-methylpiperidin-1-yl)sulfonyl-[1,3]thiazolo[3,2-a]quinazolin-5-one
SMILESCC1CCN(S(=O)(=O)c2cc3c(=O)nc4sccn4c3cc2Cl)CC1
InChIInChI=1S/C16H16ClN3O3S2/c1-10-2-4-19(5-3-10)25(22,23)14-8-11-13(9-12(14)17)20-6-7-24-16(20)18-15(11)21/h6-10H,2-5H2,1H3
InChIKeyWUUMCMVVDAUWMR-UHFFFAOYSA-N
MW397.91 g/mol
LogP2.98
Rot. Bonds2

About 8-chloro-7-(4-methylpiperidin-1-yl)sulfonyl-[1,3]thiazolo[3,2-a]quinazolin-5-one

8-chloro-7-(4-methylpiperidin-1-yl)sulfonyl-[1,3]thiazolo[3,2-a]quinazolin-5-one (PubChem CID 5303297) has the molecular formula C16H16ClN3O3S2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 8-chloro-7-(4-methylpiperidin-1-yl)sulfonyl-[1,3]thiazolo[3,2-a]quinazolin-5-one.

Molecular Properties

Compound Name8-chloro-7-(4-methylpiperidin-1-yl)sulfonyl-[1,3]thiazolo[3,2-a]quinazolin-5-one
PubChem CID5303297
Molecular FormulaC16H16ClN3O3S2
Molecular Weight397.91 g/mol
Exact Mass397.03
IUPAC Name8-chloro-7-(4-methylpiperidin-1-yl)sulfonyl-[1,3]thiazolo[3,2-a]quinazolin-5-one
SMILESCC1CCN(S(=O)(=O)c2cc3c(=O)nc4sccn4c3cc2Cl)CC1
InChIInChI=1S/C16H16ClN3O3S2/c1-10-2-4-19(5-3-10)25(22,23)14-8-11-13(9-12(14)17)20-6-7-24-16(20)18-15(11)21/h6-10H,2-5H2,1H3
InChIKeyWUUMCMVVDAUWMR-UHFFFAOYSA-N
XLogP2.98
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-(4-methylpiperidin-1-yl)sulfonyl-[1,3]thiazolo[3,2-a]quinazolin-5-one?
The IUPAC name of 8-chloro-7-(4-methylpiperidin-1-yl)sulfonyl-[1,3]thiazolo[3,2-a]quinazolin-5-one (CID 5303297) is 8-chloro-7-(4-methylpiperidin-1-yl)sulfonyl-[1,3]thiazolo[3,2-a]quinazolin-5-one.
What is the SMILES notation for 8-chloro-7-(4-methylpiperidin-1-yl)sulfonyl-[1,3]thiazolo[3,2-a]quinazolin-5-one?
The canonical SMILES for 8-chloro-7-(4-methylpiperidin-1-yl)sulfonyl-[1,3]thiazolo[3,2-a]quinazolin-5-one is CC1CCN(S(=O)(=O)c2cc3c(=O)nc4sccn4c3cc2Cl)CC1.
What is the InChIKey of 8-chloro-7-(4-methylpiperidin-1-yl)sulfonyl-[1,3]thiazolo[3,2-a]quinazolin-5-one?
The InChIKey is WUUMCMVVDAUWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3S2/c1-10-2-4-19(5-3-10)25(22,23)14-8-11-13(9-12(14)17)20-6-7-24-16(20)18-15(11)21/h6-10H,2-5H2,1H3.
What are the key properties of 8-chloro-7-(4-methylpiperidin-1-yl)sulfonyl-[1,3]thiazolo[3,2-a]quinazolin-5-one?
8-chloro-7-(4-methylpiperidin-1-yl)sulfonyl-[1,3]thiazolo[3,2-a]quinazolin-5-one has a molecular weight of 397.91 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-(4-methylpiperidin-1-yl)sulfonyl-[1,3]thiazolo[3,2-a]quinazolin-5-one is sourced from PubChem (CID 5303297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).