6-cyclohexyl-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide

C25H29N3OS — CID 42617993

IUPAC6-cyclohexyl-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NN1CCCCC1)c1ccc2c(c1)N=C(C1CCCCC1)c1ccccc1S2
InChIInChI=1S/C25H29N3OS/c29-25(27-28-15-7-2-8-16-28)19-13-14-23-21(17-19)26-24(18-9-3-1-4-10-18)20-11-5-6-12-22(20)30-23/h5-6,11-14,17-18H,1-4,7-10,15-16H2,(H,27,29)
InChIKeyQPUXUSUONDVIKY-UHFFFAOYSA-N
MW419.59 g/mol
LogP5.98
Rot. Bonds3

About 6-cyclohexyl-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide

6-cyclohexyl-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 42617993) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is 6-cyclohexyl-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-cyclohexyl-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID42617993
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC Name6-cyclohexyl-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NN1CCCCC1)c1ccc2c(c1)N=C(C1CCCCC1)c1ccccc1S2
InChIInChI=1S/C25H29N3OS/c29-25(27-28-15-7-2-8-16-28)19-13-14-23-21(17-19)26-24(18-9-3-1-4-10-18)20-11-5-6-12-22(20)30-23/h5-6,11-14,17-18H,1-4,7-10,15-16H2,(H,27,29)
InChIKeyQPUXUSUONDVIKY-UHFFFAOYSA-N
XLogP5.98
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-cyclohexyl-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 42617993) is 6-cyclohexyl-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-cyclohexyl-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-cyclohexyl-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NN1CCCCC1)c1ccc2c(c1)N=C(C1CCCCC1)c1ccccc1S2.
What is the InChIKey of 6-cyclohexyl-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is QPUXUSUONDVIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3OS/c29-25(27-28-15-7-2-8-16-28)19-13-14-23-21(17-19)26-24(18-9-3-1-4-10-18)20-11-5-6-12-22(20)30-23/h5-6,11-14,17-18H,1-4,7-10,15-16H2,(H,27,29).
What are the key properties of 6-cyclohexyl-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
6-cyclohexyl-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 419.59 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 42617993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).