8-chloro-1-[3-(4-methoxyphenyl)propyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine

C22H22ClN3OS — CID 91531613

IUPAC8-chloro-1-[3-(4-methoxyphenyl)propyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine
SMILESCOc1ccc(CCCn2cccc3n(C)sc4cc(Cl)ccc4nc2-3)cc1
InChIInChI=1S/C22H22ClN3OS/c1-25-20-6-4-14-26(13-3-5-16-7-10-18(27-2)11-8-16)22(20)24-19-12-9-17(23)15-21(19)28-25/h4,6-12,14-15H,3,5,13H2,1-2H3
InChIKeyBIAZOUNBTVGNOW-UHFFFAOYSA-N
MW411.96 g/mol
LogP5.96
Rot. Bonds5

About 8-chloro-1-[3-(4-methoxyphenyl)propyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine

8-chloro-1-[3-(4-methoxyphenyl)propyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine (PubChem CID 91531613) has the molecular formula C22H22ClN3OS and a molecular weight of 411.96 g/mol. Its IUPAC name is 8-chloro-1-[3-(4-methoxyphenyl)propyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine.

Molecular Properties

Compound Name8-chloro-1-[3-(4-methoxyphenyl)propyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine
PubChem CID91531613
Molecular FormulaC22H22ClN3OS
Molecular Weight411.96 g/mol
Exact Mass411.12
IUPAC Name8-chloro-1-[3-(4-methoxyphenyl)propyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine
SMILESCOc1ccc(CCCn2cccc3n(C)sc4cc(Cl)ccc4nc2-3)cc1
InChIInChI=1S/C22H22ClN3OS/c1-25-20-6-4-14-26(13-3-5-16-7-10-18(27-2)11-8-16)22(20)24-19-12-9-17(23)15-21(19)28-25/h4,6-12,14-15H,3,5,13H2,1-2H3
InChIKeyBIAZOUNBTVGNOW-UHFFFAOYSA-N
XLogP5.96
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.96
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine
CID 90994894
1-chloro-3-[4-(4-methoxyphenyl)butyl]benzene
CID 131860651
5-[4-ethyl-1-[3-(4-methoxyphenyl)propyl]imidazol-2-yl]-4-methylthieno[3,2-b]pyrrole
CID 138654585
6-chloro-2-methoxy-9-(3-phenylpropyl)acridine
CID 141333744
1-[3-(4-methoxyphenyl)propyl]indol-4-amine
CID 90090798
1-chloro-3-[2-(4-methoxyphenyl)ethyl]benzene
CID 131860634
6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659243
1,4-dichloro-2-[2-(4-methoxyphenyl)ethoxy]benzene
CID 71628376
2,4-dichlorobenzaldehyde;2-(4-methoxyphenyl)ethanamine
CID 23291615
4-[[(6-chloro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid
CID 138607116
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 53274260
N-[2-(4-chlorophenyl)ethyl]-6-methoxy-2-methylquinolin-4-amine
CID 110432981

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[3-(4-methoxyphenyl)propyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine?
The IUPAC name of 8-chloro-1-[3-(4-methoxyphenyl)propyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine (CID 91531613) is 8-chloro-1-[3-(4-methoxyphenyl)propyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine.
What is the SMILES notation for 8-chloro-1-[3-(4-methoxyphenyl)propyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine?
The canonical SMILES for 8-chloro-1-[3-(4-methoxyphenyl)propyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine is COc1ccc(CCCn2cccc3n(C)sc4cc(Cl)ccc4nc2-3)cc1.
What is the InChIKey of 8-chloro-1-[3-(4-methoxyphenyl)propyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine?
The InChIKey is BIAZOUNBTVGNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3OS/c1-25-20-6-4-14-26(13-3-5-16-7-10-18(27-2)11-8-16)22(20)24-19-12-9-17(23)15-21(19)28-25/h4,6-12,14-15H,3,5,13H2,1-2H3.
What are the key properties of 8-chloro-1-[3-(4-methoxyphenyl)propyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine?
8-chloro-1-[3-(4-methoxyphenyl)propyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine has a molecular weight of 411.96 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[3-(4-methoxyphenyl)propyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine is sourced from PubChem (CID 91531613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).