methyl-(4-methylcyclohexyl)-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium

C19H28N3OS+ — CID 9116306

IUPACmethyl-(4-methylcyclohexyl)-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium
SMILESCC1CCC([NH+](C)Cc2cc(=O)n3c4c(sc3n2)CCCC4)CC1
InChIInChI=1S/C19H27N3OS/c1-13-7-9-15(10-8-13)21(2)12-14-11-18(23)22-16-5-3-4-6-17(16)24-19(22)20-14/h11,13,15H,3-10,12H2,1-2H3/p+1
InChIKeyWJWOVNGRLIBOJY-UHFFFAOYSA-O
MW346.52 g/mol
LogP2.23
Rot. Bonds3

About methyl-(4-methylcyclohexyl)-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium

methyl-(4-methylcyclohexyl)-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium (PubChem CID 9116306) has the molecular formula C19H28N3OS+ and a molecular weight of 346.52 g/mol. Its IUPAC name is methyl-(4-methylcyclohexyl)-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium.

Molecular Properties

Compound Namemethyl-(4-methylcyclohexyl)-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium
PubChem CID9116306
Molecular FormulaC19H28N3OS+
Molecular Weight346.52 g/mol
Exact Mass346.19
IUPAC Namemethyl-(4-methylcyclohexyl)-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium
SMILESCC1CCC([NH+](C)Cc2cc(=O)n3c4c(sc3n2)CCCC4)CC1
InChIInChI=1S/C19H27N3OS/c1-13-7-9-15(10-8-13)21(2)12-14-11-18(23)22-16-5-3-4-6-17(16)24-19(22)20-14/h11,13,15H,3-10,12H2,1-2H3/p+1
InChIKeyWJWOVNGRLIBOJY-UHFFFAOYSA-O
XLogP2.23
TPSA38.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl-(4-methylcyclohexyl)-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium 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 methyl-(4-methylcyclohexyl)-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium?
The IUPAC name of methyl-(4-methylcyclohexyl)-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium (CID 9116306) is methyl-(4-methylcyclohexyl)-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium.
What is the SMILES notation for methyl-(4-methylcyclohexyl)-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium?
The canonical SMILES for methyl-(4-methylcyclohexyl)-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium is CC1CCC([NH+](C)Cc2cc(=O)n3c4c(sc3n2)CCCC4)CC1.
What is the InChIKey of methyl-(4-methylcyclohexyl)-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium?
The InChIKey is WJWOVNGRLIBOJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27N3OS/c1-13-7-9-15(10-8-13)21(2)12-14-11-18(23)22-16-5-3-4-6-17(16)24-19(22)20-14/h11,13,15H,3-10,12H2,1-2H3/p+1.
What are the key properties of methyl-(4-methylcyclohexyl)-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium?
methyl-(4-methylcyclohexyl)-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium has a molecular weight of 346.52 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(4-methylcyclohexyl)-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium is sourced from PubChem (CID 9116306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).