N-(1,3-benzodioxol-5-ylmethyl)-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide

C23H18N2O3S — CID 22434655

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC1=Nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2Sc2ccccc21
InChIInChI=1S/C23H18N2O3S/c1-14-17-4-2-3-5-21(17)29-22-9-7-16(11-18(22)25-14)23(26)24-12-15-6-8-19-20(10-15)28-13-27-19/h2-11H,12-13H2,1H3,(H,24,26)
InChIKeyXPCKEUJSQHKPCZ-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.95
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 22434655) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID22434655
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC1=Nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2Sc2ccccc21
InChIInChI=1S/C23H18N2O3S/c1-14-17-4-2-3-5-21(17)29-22-9-7-16(11-18(22)25-14)23(26)24-12-15-6-8-19-20(10-15)28-13-27-19/h2-11H,12-13H2,1H3,(H,24,26)
InChIKeyXPCKEUJSQHKPCZ-UHFFFAOYSA-N
XLogP4.95
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434808
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4167770
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-[(2-chlorophenyl)methyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434774
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109047453
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
2-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
CID 1294350
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 22434655) is N-(1,3-benzodioxol-5-ylmethyl)-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide is CC1=Nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2Sc2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is XPCKEUJSQHKPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S/c1-14-17-4-2-3-5-21(17)29-22-9-7-16(11-18(22)25-14)23(26)24-12-15-6-8-19-20(10-15)28-13-27-19/h2-11H,12-13H2,1H3,(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 22434655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).