N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide

C25H22N2O3S — CID 22434808

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C25H22N2O3S/c1-3-19-18-10-15(2)4-8-23(18)31-24-9-6-17(12-20(24)27-19)25(28)26-13-16-5-7-21-22(11-16)30-14-29-21/h4-12H,3,13-14H2,1-2H3,(H,26,28)
InChIKeyCSUIHYASYGSZBR-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.65
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 22434808) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID22434808
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C25H22N2O3S/c1-3-19-18-10-15(2)4-8-23(18)31-24-9-6-17(12-20(24)27-19)25(28)26-13-16-5-7-21-22(11-16)30-14-29-21/h4-12H,3,13-14H2,1-2H3,(H,26,28)
InChIKeyCSUIHYASYGSZBR-UHFFFAOYSA-N
XLogP5.65
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434655
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-(1,3-benzodioxol-5-ylmethyl)-8-methyl-4H-chromeno[3,4-d][1,2]oxazole-3-carboxamide
CID 46273683
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256217
N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 9327338
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4167770
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethylquinoline-3-carboxamide
CID 51283562
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
N-(1,3-benzodioxol-5-ylmethyl)-2-(dipropylamino)pyrimidine-5-carboxamide
CID 109258197

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 22434808) is N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCC1=Nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2Sc2ccc(C)cc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is CSUIHYASYGSZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-3-19-18-10-15(2)4-8-23(18)31-24-9-6-17(12-20(24)27-19)25(28)26-13-16-5-7-21-22(11-16)30-14-29-21/h4-12H,3,13-14H2,1-2H3,(H,26,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 5.65, 4 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-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 22434808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).