propyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate

C17H20ClN3O2S — CID 10499106

IUPACpropyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate
SMILESCCCOC(=O)N1CCC(Sc2ncnc3ccc(Cl)cc23)CC1
InChIInChI=1S/C17H20ClN3O2S/c1-2-9-23-17(22)21-7-5-13(6-8-21)24-16-14-10-12(18)3-4-15(14)19-11-20-16/h3-4,10-11,13H,2,5-9H2,1H3
InChIKeyQOHMLLIYHYCWTD-UHFFFAOYSA-N
MW365.89 g/mol
LogP4.39
Rot. Bonds4

About propyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate

propyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate (PubChem CID 10499106) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is propyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate
PubChem CID10499106
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC Namepropyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate
SMILESCCCOC(=O)N1CCC(Sc2ncnc3ccc(Cl)cc23)CC1
InChIInChI=1S/C17H20ClN3O2S/c1-2-9-23-17(22)21-7-5-13(6-8-21)24-16-14-10-12(18)3-4-15(14)19-11-20-16/h3-4,10-11,13H,2,5-9H2,1H3
InChIKeyQOHMLLIYHYCWTD-UHFFFAOYSA-N
XLogP4.39
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate?
The IUPAC name of propyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate (CID 10499106) is propyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for propyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate?
The canonical SMILES for propyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate is CCCOC(=O)N1CCC(Sc2ncnc3ccc(Cl)cc23)CC1.
What is the InChIKey of propyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate?
The InChIKey is QOHMLLIYHYCWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2S/c1-2-9-23-17(22)21-7-5-13(6-8-21)24-16-14-10-12(18)3-4-15(14)19-11-20-16/h3-4,10-11,13H,2,5-9H2,1H3.
What are the key properties of propyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate?
propyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate has a molecular weight of 365.89 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 10499106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).