8-chloro-N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propyl]-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide

C25H30ClN3OS — CID 92656957

IUPAC8-chloro-N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propyl]-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC1=Nc2cc(C(=O)NCCCN3[C@H](C)CCC[C@H]3C)ccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C25H30ClN3OS/c1-16-6-4-7-17(2)29(16)13-5-12-27-25(30)19-8-10-24-22(14-19)28-18(3)21-15-20(26)9-11-23(21)31-24/h8-11,14-17H,4-7,12-13H2,1-3H3,(H,27,30)/t16-,17-/m1/s1
InChIKeyFSKNGZBLNIYLIQ-IAGOWNOFSA-N
MW456.06 g/mol
LogP6.33
Rot. Bonds5

About 8-chloro-N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propyl]-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide

8-chloro-N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propyl]-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 92656957) has the molecular formula C25H30ClN3OS and a molecular weight of 456.06 g/mol. Its IUPAC name is 8-chloro-N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propyl]-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propyl]-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID92656957
Molecular FormulaC25H30ClN3OS
Molecular Weight456.06 g/mol
Exact Mass455.18
IUPAC Name8-chloro-N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propyl]-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC1=Nc2cc(C(=O)NCCCN3[C@H](C)CCC[C@H]3C)ccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C25H30ClN3OS/c1-16-6-4-7-17(2)29(16)13-5-12-27-25(30)19-8-10-24-22(14-19)28-18(3)21-15-20(26)9-11-23(21)31-24/h8-11,14-17H,4-7,12-13H2,1-3H3,(H,27,30)/t16-,17-/m1/s1
InChIKeyFSKNGZBLNIYLIQ-IAGOWNOFSA-N
XLogP6.33
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.06
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[butyl(methyl)amino]propyl]-8-chloro-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 122174880
8-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20851272
N-butyl-9-chloro-6-(4-chloro-2-methylphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482633
(2Z)-2-benzylidene-N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697276
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5047171
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 20889620
3,4-dichloro-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9473209
N-[3-[cyclohexyl(methyl)amino]propyl]-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20851275
6-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434672
N-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641355
8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434770
N-[(2-chlorophenyl)methyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434774

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propyl]-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 8-chloro-N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propyl]-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 92656957) is 8-chloro-N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propyl]-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 8-chloro-N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propyl]-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 8-chloro-N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propyl]-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide is CC1=Nc2cc(C(=O)NCCCN3[C@H](C)CCC[C@H]3C)ccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 8-chloro-N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propyl]-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is FSKNGZBLNIYLIQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C25H30ClN3OS/c1-16-6-4-7-17(2)29(16)13-5-12-27-25(30)19-8-10-24-22(14-19)28-18(3)21-15-20(26)9-11-23(21)31-24/h8-11,14-17H,4-7,12-13H2,1-3H3,(H,27,30)/t16-,17-/m1/s1.
What are the key properties of 8-chloro-N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propyl]-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
8-chloro-N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propyl]-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 456.06 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propyl]-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 92656957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).