N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide

C24H23N3OS — CID 42617997

IUPACN-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2
InChIInChI=1S/C24H23N3OS/c1-16(2)12-14-26-24(28)17-10-11-22-20(15-17)27-23(19-8-5-6-13-25-19)18-7-3-4-9-21(18)29-22/h3-11,13,15-16H,12,14H2,1-2H3,(H,26,28)
InChIKeyYIJTUAAKYALJPU-UHFFFAOYSA-N
MW401.54 g/mol
LogP5.49
Rot. Bonds5

About N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 42617997) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID42617997
Molecular FormulaC24H23N3OS
Molecular Weight401.54 g/mol
Exact Mass401.16
IUPAC NameN-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2
InChIInChI=1S/C24H23N3OS/c1-16(2)12-14-26-24(28)17-10-11-22-20(15-17)27-23(19-8-5-6-13-25-19)18-7-3-4-9-21(18)29-22/h3-11,13,15-16H,12,14H2,1-2H3,(H,26,28)
InChIKeyYIJTUAAKYALJPU-UHFFFAOYSA-N
XLogP5.49
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 42617997) is N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is CC(C)CCNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.
What is the InChIKey of N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is YIJTUAAKYALJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3OS/c1-16(2)12-14-26-24(28)17-10-11-22-20(15-17)27-23(19-8-5-6-13-25-19)18-7-3-4-9-21(18)29-22/h3-11,13,15-16H,12,14H2,1-2H3,(H,26,28).
What are the key properties of N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 401.54 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 42617997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).