4-[(4-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide

C24H27ClN2OS — CID 3270191

IUPAC4-[(4-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)CCS2
InChIInChI=1S/C24H27ClN2OS/c25-21-9-6-19(7-10-21)17-27-14-15-29-23-11-8-20(16-22(23)27)24(28)26-13-12-18-4-2-1-3-5-18/h4,6-11,16H,1-3,5,12-15,17H2,(H,26,28)
InChIKeyRJYQIFPKSWZHNC-UHFFFAOYSA-N
MW427.01 g/mol
LogP6.07
Rot. Bonds6

About 4-[(4-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide

4-[(4-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide (PubChem CID 3270191) has the molecular formula C24H27ClN2OS and a molecular weight of 427.01 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
PubChem CID3270191
Molecular FormulaC24H27ClN2OS
Molecular Weight427.01 g/mol
Exact Mass426.15
IUPAC Name4-[(4-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)CCS2
InChIInChI=1S/C24H27ClN2OS/c25-21-9-6-19(7-10-21)17-27-14-15-29-23-11-8-20(16-22(23)27)24(28)26-13-12-18-4-2-1-3-5-18/h4,6-11,16H,1-3,5,12-15,17H2,(H,26,28)
InChIKeyRJYQIFPKSWZHNC-UHFFFAOYSA-N
XLogP6.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.01
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876291
4-N-[(4-chlorophenyl)methyl]-1-N-[2-(cyclohexen-1-yl)ethyl]benzene-1,4-dicarboxamide
CID 109045014
N,4-dibenzyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 6622632
4-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876319
4-[(4-methylphenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876278
4-benzyl-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 6620033
2-[3-[(4-chlorophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 122174912
4-benzyl-N-cyclopentyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876228
2-[(4-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]pyridine-4-carboxamide
CID 109166574
2,4-dichloro-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 835962
8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434770
4-(aminomethyl)-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 43515270

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide (CID 3270191) is 4-[(4-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide is O=C(NCCC1=CCCCC1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)CCS2.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The InChIKey is RJYQIFPKSWZHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2OS/c25-21-9-6-19(7-10-21)17-27-14-15-29-23-11-8-20(16-22(23)27)24(28)26-13-12-18-4-2-1-3-5-18/h4,6-11,16H,1-3,5,12-15,17H2,(H,26,28).
What are the key properties of 4-[(4-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
4-[(4-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide has a molecular weight of 427.01 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 3270191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).