8-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

C27H35N3OS — CID 20851272

IUPAC8-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCCCN3CCCCC3C)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C27H35N3OS/c1-4-8-23-22-17-19(2)10-12-25(22)32-26-13-11-21(18-24(26)29-23)27(31)28-14-7-16-30-15-6-5-9-20(30)3/h10-13,17-18,20H,4-9,14-16H2,1-3H3,(H,28,31)
InChIKeyKZSDSGQTWWXCQV-UHFFFAOYSA-N
MW449.66 g/mol
LogP6.37
Rot. Bonds7

About 8-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

8-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20851272) has the molecular formula C27H35N3OS and a molecular weight of 449.66 g/mol. Its IUPAC name is 8-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name8-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID20851272
Molecular FormulaC27H35N3OS
Molecular Weight449.66 g/mol
Exact Mass449.25
IUPAC Name8-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCCCN3CCCCC3C)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C27H35N3OS/c1-4-8-23-22-17-19(2)10-12-25(22)32-26-13-11-21(18-24(26)29-23)27(31)28-14-7-16-30-15-6-5-9-20(30)3/h10-13,17-18,20H,4-9,14-16H2,1-3H3,(H,28,31)
InChIKeyKZSDSGQTWWXCQV-UHFFFAOYSA-N
XLogP6.37
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.66
LogP ≤ 56.37
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-[cyclohexyl(methyl)amino]propyl]-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20851275
3,4-dichloro-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9473209
4-hydroxy-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 103956294
8-chloro-N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propyl]-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92656957
3-bromo-5-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 104851771
4-amino-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 38989093
4-bromo-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 7998756
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3504234
N-[4-(2-methylpiperidin-1-yl)butyl]naphthalene-2-carboxamide
CID 51115795
8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434770
4-[(4-methylphenyl)sulfamoyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 84975147

Frequently Asked Questions

What is the IUPAC name of 8-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 8-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 20851272) is 8-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 8-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 8-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCC1=Nc2cc(C(=O)NCCCN3CCCCC3C)ccc2Sc2ccc(C)cc21.
What is the InChIKey of 8-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is KZSDSGQTWWXCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3OS/c1-4-8-23-22-17-19(2)10-12-25(22)32-26-13-11-21(18-24(26)29-23)27(31)28-14-7-16-30-15-6-5-9-20(30)3/h10-13,17-18,20H,4-9,14-16H2,1-3H3,(H,28,31).
What are the key properties of 8-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
8-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 449.66 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20851272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).