N-benzyl-6-ethyl-N,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide

C25H24N2OS — CID 6621727

IUPACN-benzyl-6-ethyl-N,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)N(C)Cc3ccccc3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C25H24N2OS/c1-4-21-20-14-17(2)10-12-23(20)29-24-13-11-19(15-22(24)26-21)25(28)27(3)16-18-8-6-5-7-9-18/h5-15H,4,16H2,1-3H3
InChIKeyFXHJLZOEHPJEHE-UHFFFAOYSA-N
MW400.55 g/mol
LogP6.26
Rot. Bonds4

About N-benzyl-6-ethyl-N,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-benzyl-6-ethyl-N,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 6621727) has the molecular formula C25H24N2OS and a molecular weight of 400.55 g/mol. Its IUPAC name is N-benzyl-6-ethyl-N,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-ethyl-N,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID6621727
Molecular FormulaC25H24N2OS
Molecular Weight400.55 g/mol
Exact Mass400.16
IUPAC NameN-benzyl-6-ethyl-N,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)N(C)Cc3ccccc3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C25H24N2OS/c1-4-21-20-14-17(2)10-12-23(20)29-24-13-11-19(15-22(24)26-21)25(28)27(3)16-18-8-6-5-7-9-18/h5-15H,4,16H2,1-3H3
InChIKeyFXHJLZOEHPJEHE-UHFFFAOYSA-N
XLogP6.26
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-ethyl-N,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-benzyl-6-ethyl-N,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 6621727) is N-benzyl-6-ethyl-N,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-benzyl-6-ethyl-N,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-benzyl-6-ethyl-N,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCC1=Nc2cc(C(=O)N(C)Cc3ccccc3)ccc2Sc2ccc(C)cc21.
What is the InChIKey of N-benzyl-6-ethyl-N,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is FXHJLZOEHPJEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2OS/c1-4-21-20-14-17(2)10-12-23(20)29-24-13-11-19(15-22(24)26-21)25(28)27(3)16-18-8-6-5-7-9-18/h5-15H,4,16H2,1-3H3.
What are the key properties of N-benzyl-6-ethyl-N,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-benzyl-6-ethyl-N,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 400.55 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-ethyl-N,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 6621727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).