(6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-piperidin-1-ylmethanone

C21H22N2OS — CID 15990311

IUPAC(6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-piperidin-1-ylmethanone
SMILESCC1=Nc2cc(C(=O)N3CCCCC3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C21H22N2OS/c1-14-6-8-19-17(12-14)15(2)22-18-13-16(7-9-20(18)25-19)21(24)23-10-4-3-5-11-23/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyVXXXHMMLHXEFKT-UHFFFAOYSA-N
MW350.49 g/mol
LogP5.23
Rot. Bonds1

About (6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-piperidin-1-ylmethanone

(6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-piperidin-1-ylmethanone (PubChem CID 15990311) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is (6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-piperidin-1-ylmethanone
PubChem CID15990311
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name(6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-piperidin-1-ylmethanone
SMILESCC1=Nc2cc(C(=O)N3CCCCC3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C21H22N2OS/c1-14-6-8-19-17(12-14)15(2)22-18-13-16(7-9-20(18)25-19)21(24)23-10-4-3-5-11-23/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyVXXXHMMLHXEFKT-UHFFFAOYSA-N
XLogP5.23
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-piperidin-1-ylmethanone?
The IUPAC name of (6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-piperidin-1-ylmethanone (CID 15990311) is (6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for (6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-piperidin-1-ylmethanone?
The canonical SMILES for (6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-piperidin-1-ylmethanone is CC1=Nc2cc(C(=O)N3CCCCC3)ccc2Sc2ccc(C)cc21.
What is the InChIKey of (6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-piperidin-1-ylmethanone?
The InChIKey is VXXXHMMLHXEFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-14-6-8-19-17(12-14)15(2)22-18-13-16(7-9-20(18)25-19)21(24)23-10-4-3-5-11-23/h6-9,12-13H,3-5,10-11H2,1-2H3.
What are the key properties of (6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-piperidin-1-ylmethanone?
(6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-piperidin-1-ylmethanone has a molecular weight of 350.49 g/mol, XLogP of 5.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 15990311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).