8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

C25H27ClN2OS — CID 22434770

IUPAC8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCCC3=CCCCC3)ccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C25H27ClN2OS/c1-2-6-21-20-16-19(26)10-12-23(20)30-24-11-9-18(15-22(24)28-21)25(29)27-14-13-17-7-4-3-5-8-17/h7,9-12,15-16H,2-6,8,13-14H2,1H3,(H,27,29)
InChIKeyMTLWHODHHZDJQZ-UHFFFAOYSA-N
MW439.02 g/mol
LogP7.35
Rot. Bonds6

About 8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 22434770) has the molecular formula C25H27ClN2OS and a molecular weight of 439.02 g/mol. Its IUPAC name is 8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID22434770
Molecular FormulaC25H27ClN2OS
Molecular Weight439.02 g/mol
Exact Mass438.15
IUPAC Name8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCCC3=CCCCC3)ccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C25H27ClN2OS/c1-2-6-21-20-16-19(26)10-12-23(20)30-24-11-9-18(15-22(24)28-21)25(29)27-14-13-17-7-4-3-5-8-17/h7,9-12,15-16H,2-6,8,13-14H2,1H3,(H,27,29)
InChIKeyMTLWHODHHZDJQZ-UHFFFAOYSA-N
XLogP7.35
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.02
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Related Compounds

N-[3-[cyclohexyl(methyl)amino]propyl]-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20851275
4-N-[(4-chlorophenyl)methyl]-1-N-[2-(cyclohexen-1-yl)ethyl]benzene-1,4-dicarboxamide
CID 109045014
2,4-dichloro-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 835962
8-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20851272
4-[(4-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 3270191
N-[3-[butyl(methyl)amino]propyl]-8-chloro-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 122174880
6-chloro-N-[2-(cyclopenten-1-yl)ethyl]pyridine-3-carboxamide
CID 103842424
4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 27666318
N-[2-(cyclohexen-1-yl)ethyl]-2-(propylamino)pyridine-4-carboxamide
CID 109165089
3-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-ethoxybenzamide
CID 61118160
4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[methyl(methylsulfonyl)amino]benzamide
CID 100786498
5-N-(4-chloro-2-methylphenyl)-3-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3,5-dicarboxamide
CID 109103367

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 22434770) is 8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCC1=Nc2cc(C(=O)NCCC3=CCCCC3)ccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is MTLWHODHHZDJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2OS/c1-2-6-21-20-16-19(26)10-12-23(20)30-24-11-9-18(15-22(24)28-21)25(29)27-14-13-17-7-4-3-5-8-17/h7,9-12,15-16H,2-6,8,13-14H2,1H3,(H,27,29).
What are the key properties of 8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 439.02 g/mol, XLogP of 7.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 22434770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).