8-chloro-N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-6-methylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C28H29Cl2N4OS+ — CID 3263526

IUPAC8-chloro-N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-6-methylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESC=C1Nc2cc(C(=O)NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)ccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C28H28Cl2N4OS/c1-19-24-18-22(30)7-9-26(24)36-27-8-6-20(16-25(27)32-19)28(35)31-10-3-11-33-12-14-34(15-13-33)23-5-2-4-21(29)17-23/h2,4-9,16-18,32H,1,3,10-15H2,(H,31,35)/p+1
InChIKeySYRUUQCUDKQYMQ-UHFFFAOYSA-O
MW540.54 g/mol
LogP5.07
Rot. Bonds6

About 8-chloro-N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-6-methylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

8-chloro-N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-6-methylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 3263526) has the molecular formula C28H29Cl2N4OS+ and a molecular weight of 540.54 g/mol. Its IUPAC name is 8-chloro-N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-6-methylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-6-methylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID3263526
Molecular FormulaC28H29Cl2N4OS+
Molecular Weight540.54 g/mol
Exact Mass539.14
IUPAC Name8-chloro-N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-6-methylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESC=C1Nc2cc(C(=O)NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)ccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C28H28Cl2N4OS/c1-19-24-18-22(30)7-9-26(24)36-27-8-6-20(16-25(27)32-19)28(35)31-10-3-11-33-12-14-34(15-13-33)23-5-2-4-21(29)17-23/h2,4-9,16-18,32H,1,3,10-15H2,(H,31,35)/p+1
InChIKeySYRUUQCUDKQYMQ-UHFFFAOYSA-O
XLogP5.07
TPSA48.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.54
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide
CID 3480047
N-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 3379541
N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5060427
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 122176317
2-[(3-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 4117774
N-[3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 4275081
2-[(3-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)isoindole-5-carboxamide chloride
CID 69276981
2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5124006
2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4100801
N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4117622
4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]benzamide
CID 7211458
N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-2-(3,4-dimethylphenyl)quinoline-4-carboxamide
CID 5060544

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-6-methylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 8-chloro-N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-6-methylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 3263526) is 8-chloro-N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-6-methylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 8-chloro-N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-6-methylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 8-chloro-N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-6-methylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is C=C1Nc2cc(C(=O)NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)ccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 8-chloro-N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-6-methylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is SYRUUQCUDKQYMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28Cl2N4OS/c1-19-24-18-22(30)7-9-26(24)36-27-8-6-20(16-25(27)32-19)28(35)31-10-3-11-33-12-14-34(15-13-33)23-5-2-4-21(29)17-23/h2,4-9,16-18,32H,1,3,10-15H2,(H,31,35)/p+1.
What are the key properties of 8-chloro-N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-6-methylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
8-chloro-N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-6-methylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 540.54 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-6-methylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 3263526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).