N-[3-[cyclohexyl(methyl)amino]propyl]-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

C28H37N3OS — CID 20851275

IUPACN-[3-[cyclohexyl(methyl)amino]propyl]-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCCCN(C)C3CCCCC3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C28H37N3OS/c1-4-9-24-23-18-20(2)12-14-26(23)33-27-15-13-21(19-25(27)30-24)28(32)29-16-8-17-31(3)22-10-6-5-7-11-22/h12-15,18-19,22H,4-11,16-17H2,1-3H3,(H,29,32)
InChIKeyKTQRDKDKTGRXOL-UHFFFAOYSA-N
MW463.69 g/mol
LogP6.76
Rot. Bonds8

About N-[3-[cyclohexyl(methyl)amino]propyl]-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-[3-[cyclohexyl(methyl)amino]propyl]-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20851275) has the molecular formula C28H37N3OS and a molecular weight of 463.69 g/mol. Its IUPAC name is N-[3-[cyclohexyl(methyl)amino]propyl]-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[cyclohexyl(methyl)amino]propyl]-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID20851275
Molecular FormulaC28H37N3OS
Molecular Weight463.69 g/mol
Exact Mass463.27
IUPAC NameN-[3-[cyclohexyl(methyl)amino]propyl]-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCCCN(C)C3CCCCC3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C28H37N3OS/c1-4-9-24-23-18-20(2)12-14-26(23)33-27-15-13-21(19-25(27)30-24)28(32)29-16-8-17-31(3)22-10-6-5-7-11-22/h12-15,18-19,22H,4-11,16-17H2,1-3H3,(H,29,32)
InChIKeyKTQRDKDKTGRXOL-UHFFFAOYSA-N
XLogP6.76
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.69
LogP ≤ 56.76
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

8-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20851272
ethyl 4-[(8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate
CID 58871854
N-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434718
8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434770
N-[2-(2,5-dimethoxyphenyl)ethyl]-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20851327
N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990541
N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990526
N-[3-[cyclohexyl(methyl)amino]propyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 20939988
N-[3-[butyl(methyl)amino]propyl]-8-chloro-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 122174880
N-[2-[cyclohexyl(methyl)amino]ethyl]-3-methylbenzamide
CID 121420012
N-[3-[cyclohexyl(methyl)amino]propyl]-2-oxo-1H-pyridine-4-carboxamide
CID 103763751
3-amino-N-[3-[cyclohexyl(methyl)amino]propyl]benzamide;dihydrochloride
CID 119851139

Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclohexyl(methyl)amino]propyl]-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[3-[cyclohexyl(methyl)amino]propyl]-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 20851275) is N-[3-[cyclohexyl(methyl)amino]propyl]-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[3-[cyclohexyl(methyl)amino]propyl]-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[3-[cyclohexyl(methyl)amino]propyl]-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCC1=Nc2cc(C(=O)NCCCN(C)C3CCCCC3)ccc2Sc2ccc(C)cc21.
What is the InChIKey of N-[3-[cyclohexyl(methyl)amino]propyl]-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is KTQRDKDKTGRXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3OS/c1-4-9-24-23-18-20(2)12-14-26(23)33-27-15-13-21(19-25(27)30-24)28(32)29-16-8-17-31(3)22-10-6-5-7-11-22/h12-15,18-19,22H,4-11,16-17H2,1-3H3,(H,29,32).
What are the key properties of N-[3-[cyclohexyl(methyl)amino]propyl]-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[3-[cyclohexyl(methyl)amino]propyl]-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 463.69 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclohexyl(methyl)amino]propyl]-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20851275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).