N-cyclopentyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane

C26H27N3OS — CID 145482621

IUPACN-cyclopentyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane
SMILESCC.O=C(NC1CCCC1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2
InChIInChI=1S/C24H21N3OS.C2H6/c28-24(26-17-7-1-2-8-17)16-12-13-22-20(15-16)27-23(19-10-5-6-14-25-19)18-9-3-4-11-21(18)29-22;1-2/h3-6,9-15,17H,1-2,7-8H2,(H,26,28);1-2H3
InChIKeyGWTZMEOLMCBNKG-UHFFFAOYSA-N
MW429.59 g/mol
LogP6.41
Rot. Bonds3

About N-cyclopentyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane

N-cyclopentyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane (PubChem CID 145482621) has the molecular formula C26H27N3OS and a molecular weight of 429.59 g/mol. Its IUPAC name is N-cyclopentyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane.

Molecular Properties

Compound NameN-cyclopentyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane
PubChem CID145482621
Molecular FormulaC26H27N3OS
Molecular Weight429.59 g/mol
Exact Mass429.19
IUPAC NameN-cyclopentyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane
SMILESCC.O=C(NC1CCCC1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2
InChIInChI=1S/C24H21N3OS.C2H6/c28-24(26-17-7-1-2-8-17)16-12-13-22-20(15-16)27-23(19-10-5-6-14-25-19)18-9-3-4-11-21(18)29-22;1-2/h3-6,9-15,17H,1-2,7-8H2,(H,26,28);1-2H3
InChIKeyGWTZMEOLMCBNKG-UHFFFAOYSA-N
XLogP6.41
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane?
The IUPAC name of N-cyclopentyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane (CID 145482621) is N-cyclopentyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane.
What is the SMILES notation for N-cyclopentyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane?
The canonical SMILES for N-cyclopentyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane is CC.O=C(NC1CCCC1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.
What is the InChIKey of N-cyclopentyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane?
The InChIKey is GWTZMEOLMCBNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS.C2H6/c28-24(26-17-7-1-2-8-17)16-12-13-22-20(15-16)27-23(19-10-5-6-14-25-19)18-9-3-4-11-21(18)29-22;1-2/h3-6,9-15,17H,1-2,7-8H2,(H,26,28);1-2H3.
What are the key properties of N-cyclopentyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane?
N-cyclopentyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane has a molecular weight of 429.59 g/mol, XLogP of 6.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane is sourced from PubChem (CID 145482621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).