(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

C26H26N4OS — CID 22434831

IUPAC(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCCC1=Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C26H26N4OS/c1-3-21-20-16-18(2)7-9-23(20)32-24-10-8-19(17-22(24)28-21)26(31)30-14-12-29(13-15-30)25-6-4-5-11-27-25/h4-11,16-17H,3,12-15H2,1-2H3
InChIKeyMBGOXAQHUCNYQX-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.35
Rot. Bonds3

About (6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 22434831) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is (6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID22434831
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCCC1=Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C26H26N4OS/c1-3-21-20-16-18(2)7-9-23(20)32-24-10-8-19(17-22(24)28-21)26(31)30-14-12-29(13-15-30)25-6-4-5-11-27-25/h4-11,16-17H,3,12-15H2,1-2H3
InChIKeyMBGOXAQHUCNYQX-UHFFFAOYSA-N
XLogP5.35
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone with MolForge

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Related Compounds

(4-cyclohexylpiperazin-1-yl)-(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)methanone
CID 20851331
[4-(3-methoxyphenyl)piperazin-1-yl]-(8-methyl-6-propylbenzo[b][1,4]benzothiazepin-3-yl)methanone
CID 20851279
(2,5-dimethylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 925511
(6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 22434795
2-(2,5-dimethylphenyl)-5-(4-pyridin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione
CID 112790786
(2-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 885844
(1,2-dimethylindol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 141181908
(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 806858
(4-methylpiperazin-1-yl)-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109053532
3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid
CID 82183749
[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109154550
(3-chloro-6-methyl-1-benzothiophen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 17250311

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 22434831) is (6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is CCC1=Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2Sc2ccc(C)cc21.
What is the InChIKey of (6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is MBGOXAQHUCNYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-3-21-20-16-18(2)7-9-23(20)32-24-10-8-19(17-22(24)28-21)26(31)30-14-12-29(13-15-30)25-6-4-5-11-27-25/h4-11,16-17H,3,12-15H2,1-2H3.
What are the key properties of (6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 442.59 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 22434831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).