(3-methylsulfanylcyclohexyl) 4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate

C18H20N2O3S — CID 167901264

IUPAC(3-methylsulfanylcyclohexyl) 4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate
SMILESCSC1CCCC(OC(=O)c2ncn3c2COc2ccccc2-3)C1
InChIInChI=1S/C18H20N2O3S/c1-24-13-6-4-5-12(9-13)23-18(21)17-15-10-22-16-8-3-2-7-14(16)20(15)11-19-17/h2-3,7-8,11-13H,4-6,9-10H2,1H3
InChIKeyQLJDNZYTTITVML-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.60
Rot. Bonds3

About (3-methylsulfanylcyclohexyl) 4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate

(3-methylsulfanylcyclohexyl) 4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate (PubChem CID 167901264) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is (3-methylsulfanylcyclohexyl) 4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate.

Molecular Properties

Compound Name(3-methylsulfanylcyclohexyl) 4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate
PubChem CID167901264
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name(3-methylsulfanylcyclohexyl) 4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate
SMILESCSC1CCCC(OC(=O)c2ncn3c2COc2ccccc2-3)C1
InChIInChI=1S/C18H20N2O3S/c1-24-13-6-4-5-12(9-13)23-18(21)17-15-10-22-16-8-3-2-7-14(16)20(15)11-19-17/h2-3,7-8,11-13H,4-6,9-10H2,1H3
InChIKeyQLJDNZYTTITVML-UHFFFAOYSA-N
XLogP3.60
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3-methylsulfanylcyclohexyl) 4H-imidazo[5,1-c][1,4]benzoxazine-3-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 (3-methylsulfanylcyclohexyl) 4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate?
The IUPAC name of (3-methylsulfanylcyclohexyl) 4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate (CID 167901264) is (3-methylsulfanylcyclohexyl) 4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate.
What is the SMILES notation for (3-methylsulfanylcyclohexyl) 4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate?
The canonical SMILES for (3-methylsulfanylcyclohexyl) 4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate is CSC1CCCC(OC(=O)c2ncn3c2COc2ccccc2-3)C1.
What is the InChIKey of (3-methylsulfanylcyclohexyl) 4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate?
The InChIKey is QLJDNZYTTITVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-24-13-6-4-5-12(9-13)23-18(21)17-15-10-22-16-8-3-2-7-14(16)20(15)11-19-17/h2-3,7-8,11-13H,4-6,9-10H2,1H3.
What are the key properties of (3-methylsulfanylcyclohexyl) 4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate?
(3-methylsulfanylcyclohexyl) 4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfanylcyclohexyl) 4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate is sourced from PubChem (CID 167901264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).