6-chloro-4-(1-methylpiperidin-4-yl)sulfanylquinazoline

C14H16ClN3S — CID 102375787

IUPAC6-chloro-4-(1-methylpiperidin-4-yl)sulfanylquinazoline
SMILESCN1CCC(Sc2ncnc3ccc(Cl)cc23)CC1
InChIInChI=1S/C14H16ClN3S/c1-18-6-4-11(5-7-18)19-14-12-8-10(15)2-3-13(12)16-9-17-14/h2-3,8-9,11H,4-7H2,1H3
InChIKeyOCAJSFBRGSJQEI-UHFFFAOYSA-N
MW293.82 g/mol
LogP3.47
Rot. Bonds2

About 6-chloro-4-(1-methylpiperidin-4-yl)sulfanylquinazoline

6-chloro-4-(1-methylpiperidin-4-yl)sulfanylquinazoline (PubChem CID 102375787) has the molecular formula C14H16ClN3S and a molecular weight of 293.82 g/mol. Its IUPAC name is 6-chloro-4-(1-methylpiperidin-4-yl)sulfanylquinazoline.

Molecular Properties

Compound Name6-chloro-4-(1-methylpiperidin-4-yl)sulfanylquinazoline
PubChem CID102375787
Molecular FormulaC14H16ClN3S
Molecular Weight293.82 g/mol
Exact Mass293.08
IUPAC Name6-chloro-4-(1-methylpiperidin-4-yl)sulfanylquinazoline
SMILESCN1CCC(Sc2ncnc3ccc(Cl)cc23)CC1
InChIInChI=1S/C14H16ClN3S/c1-18-6-4-11(5-7-18)19-14-12-8-10(15)2-3-13(12)16-9-17-14/h2-3,8-9,11H,4-7H2,1H3
InChIKeyOCAJSFBRGSJQEI-UHFFFAOYSA-N
XLogP3.47
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(1-methylpiperidin-4-yl)sulfanylquinazoline?
The IUPAC name of 6-chloro-4-(1-methylpiperidin-4-yl)sulfanylquinazoline (CID 102375787) is 6-chloro-4-(1-methylpiperidin-4-yl)sulfanylquinazoline.
What is the SMILES notation for 6-chloro-4-(1-methylpiperidin-4-yl)sulfanylquinazoline?
The canonical SMILES for 6-chloro-4-(1-methylpiperidin-4-yl)sulfanylquinazoline is CN1CCC(Sc2ncnc3ccc(Cl)cc23)CC1.
What is the InChIKey of 6-chloro-4-(1-methylpiperidin-4-yl)sulfanylquinazoline?
The InChIKey is OCAJSFBRGSJQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3S/c1-18-6-4-11(5-7-18)19-14-12-8-10(15)2-3-13(12)16-9-17-14/h2-3,8-9,11H,4-7H2,1H3.
What are the key properties of 6-chloro-4-(1-methylpiperidin-4-yl)sulfanylquinazoline?
6-chloro-4-(1-methylpiperidin-4-yl)sulfanylquinazoline has a molecular weight of 293.82 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(1-methylpiperidin-4-yl)sulfanylquinazoline is sourced from PubChem (CID 102375787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).