6-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C27H34N4O2S — CID 20885129

IUPAC6-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCCN1CCC(N2CCCCC2)CC1)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C27H34N4O2S/c32-26(28-13-6-14-30-17-11-21(12-18-30)31-15-4-1-5-16-31)20-9-10-25-23(19-20)29-27(33)22-7-2-3-8-24(22)34-25/h2-3,7-10,19,21H,1,4-6,11-18H2,(H,28,32)(H,29,33)
InChIKeySAVFOJHPVRSLGC-UHFFFAOYSA-N
MW478.66 g/mol
LogP4.47
Rot. Bonds6

About 6-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

6-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20885129) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is 6-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID20885129
Molecular FormulaC27H34N4O2S
Molecular Weight478.66 g/mol
Exact Mass478.24
IUPAC Name6-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCCN1CCC(N2CCCCC2)CC1)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C27H34N4O2S/c32-26(28-13-6-14-30-17-11-21(12-18-30)31-15-4-1-5-16-31)20-9-10-25-23(19-20)29-27(33)22-7-2-3-8-24(22)34-25/h2-3,7-10,19,21H,1,4-6,11-18H2,(H,28,32)(H,29,33)
InChIKeySAVFOJHPVRSLGC-UHFFFAOYSA-N
XLogP4.47
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373380
3-oxo-2-piperidin-1-yl-N-(3-piperidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 3239345
N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4577044
(2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374318
2-[(3-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 4117774
6-oxo-N-[[(2R)-pyrrolidin-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 56639533
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885137
N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885161
5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4530306
N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid
CID 53481939
5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4053618
(2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373679

Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 20885129) is 6-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCCN1CCC(N2CCCCC2)CC1)c1ccc2c(c1)NC(=O)c1ccccc1S2.
What is the InChIKey of 6-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is SAVFOJHPVRSLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2S/c32-26(28-13-6-14-30-17-11-21(12-18-30)31-15-4-1-5-16-31)20-9-10-25-23(19-20)29-27(33)22-7-2-3-8-24(22)34-25/h2-3,7-10,19,21H,1,4-6,11-18H2,(H,28,32)(H,29,33).
What are the key properties of 6-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
6-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 478.66 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20885129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).