1-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine

C20H19N3OS — CID 90994894

IUPAC1-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine
SMILESCOc1ccc(Cn2cccc3n(C)sc4ccccc4nc2-3)cc1
InChIInChI=1S/C20H19N3OS/c1-22-18-7-5-13-23(14-15-9-11-16(24-2)12-10-15)20(18)21-17-6-3-4-8-19(17)25-22/h3-13H,14H2,1-2H3
InChIKeyCCRJHBHEZLLUQU-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.72
Rot. Bonds3

About 1-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine

1-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine (PubChem CID 90994894) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine
PubChem CID90994894
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name1-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine
SMILESCOc1ccc(Cn2cccc3n(C)sc4ccccc4nc2-3)cc1
InChIInChI=1S/C20H19N3OS/c1-22-18-7-5-13-23(14-15-9-11-16(24-2)12-10-15)20(18)21-17-6-3-4-8-19(17)25-22/h3-13H,14H2,1-2H3
InChIKeyCCRJHBHEZLLUQU-UHFFFAOYSA-N
XLogP4.72
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]quinoline
CID 50981223
2-[(4-methoxyphenyl)methyl]benzotriazole
CID 3828598
3-chloro-1-[(4-methoxyphenyl)methyl]pyridin-2-one
CID 141379797
1-[(4-methoxyphenyl)methyl]-2-(5-methylfuran-2-yl)benzimidazole
CID 129161888
1-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)benzimidazole
CID 17000627
1-benzyl-4-(1-benzylpyrrol-2-yl)-2-methylpyrrole
CID 160626063
2-(3,5-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]benzimidazole
CID 20930563
2-(furan-2-yl)-3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridine
CID 117164482
3-(1,3-benzothiazol-2-ylmethyl)-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 42898025
3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole
CID 141167246
3-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-carbonitrile
CID 153398267
3-[(4-methoxyphenyl)methyl]-2-pyridin-2-ylimidazo[4,5-b]pyridine
CID 117164845

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine (CID 90994894) is 1-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine is COc1ccc(Cn2cccc3n(C)sc4ccccc4nc2-3)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine?
The InChIKey is CCRJHBHEZLLUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-22-18-7-5-13-23(14-15-9-11-16(24-2)12-10-15)20(18)21-17-6-3-4-8-19(17)25-22/h3-13H,14H2,1-2H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine?
1-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine has a molecular weight of 349.46 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine is sourced from PubChem (CID 90994894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).