4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzothiazin-3-one

C20H23ClN2OS — CID 134136225

IUPAC4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzothiazin-3-one
SMILESCN(CCCCN1C(=O)CSc2ccccc21)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2OS/c1-22(14-16-8-10-17(21)11-9-16)12-4-5-13-23-18-6-2-3-7-19(18)25-15-20(23)24/h2-3,6-11H,4-5,12-15H2,1H3
InChIKeyNKSQALVSSHMZDH-UHFFFAOYSA-N
MW374.94 g/mol
LogP4.69
Rot. Bonds7

About 4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzothiazin-3-one

4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzothiazin-3-one (PubChem CID 134136225) has the molecular formula C20H23ClN2OS and a molecular weight of 374.94 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzothiazin-3-one
PubChem CID134136225
Molecular FormulaC20H23ClN2OS
Molecular Weight374.94 g/mol
Exact Mass374.12
IUPAC Name4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzothiazin-3-one
SMILESCN(CCCCN1C(=O)CSc2ccccc21)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2OS/c1-22(14-16-8-10-17(21)11-9-16)12-4-5-13-23-18-6-2-3-7-19(18)25-15-20(23)24/h2-3,6-11H,4-5,12-15H2,1H3
InChIKeyNKSQALVSSHMZDH-UHFFFAOYSA-N
XLogP4.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.94
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Chloracizine
CID 13113
2-chloro-1-(3-phenyl-3,4-dihydro-2H-1,4-benzothiazin-4-yl)ethan-1-one
CID 4962453
Cambridge id 5216190
CID 2834218
4-(2-fluorobenzyl)-2H-benzo[b][1,4]thiazin-3(4H)-one
CID 3244415
2-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-1-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)ethan-1-one
CID 9909055
2-Chloro-10-(3-(diethylamino)propionyl)-10H-phenothiazinium chloride
CID 160559
7-chloro-5-(3-methylbenzyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
CID 1474899
2-{[(2-Chlorophenyl)methyl]sulfanyl}-1-[4-(4-fluorophenyl)piperazin-1-YL]ethan-1-one
CID 3567687
2-(3-chloro-4-methylanilino)-4H-1,4-benzothiazin-3-one
CID 4014926
2-{[(2-Chlorophenyl)methyl]sulfanyl}-1-[4-(4-chlorophenyl)piperazin-1-YL]ethan-1-one
CID 4119948
1-[4-(5-Chloro-2-methylphenyl)piperazin-1-YL]-3-{[(2-fluorophenyl)methyl]sulfanyl}propan-1-one
CID 4987741
2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-phenyl-acetamide
CID 11531205

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzothiazin-3-one (CID 134136225) is 4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzothiazin-3-one is CN(CCCCN1C(=O)CSc2ccccc21)Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzothiazin-3-one?
The InChIKey is NKSQALVSSHMZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2OS/c1-22(14-16-8-10-17(21)11-9-16)12-4-5-13-23-18-6-2-3-7-19(18)25-15-20(23)24/h2-3,6-11H,4-5,12-15H2,1H3.
What are the key properties of 4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzothiazin-3-one?
4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzothiazin-3-one has a molecular weight of 374.94 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 134136225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).