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

C27H33N3OS — CID 20851331

IUPAC(4-cyclohexylpiperazin-1-yl)-(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)methanone
SMILESCCC1=Nc2cc(C(=O)N3CCN(C4CCCCC4)CC3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C27H33N3OS/c1-3-23-22-17-19(2)9-11-25(22)32-26-12-10-20(18-24(26)28-23)27(31)30-15-13-29(14-16-30)21-7-5-4-6-8-21/h9-12,17-18,21H,3-8,13-16H2,1-2H3
InChIKeyXHNFLAYIVOPZHI-UHFFFAOYSA-N
MW447.65 g/mol
LogP6.08
Rot. Bonds3

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

(4-cyclohexylpiperazin-1-yl)-(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)methanone (PubChem CID 20851331) has the molecular formula C27H33N3OS and a molecular weight of 447.65 g/mol. Its IUPAC name is (4-cyclohexylpiperazin-1-yl)-(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)methanone.

Molecular Properties

Compound Name(4-cyclohexylpiperazin-1-yl)-(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)methanone
PubChem CID20851331
Molecular FormulaC27H33N3OS
Molecular Weight447.65 g/mol
Exact Mass447.23
IUPAC Name(4-cyclohexylpiperazin-1-yl)-(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)methanone
SMILESCCC1=Nc2cc(C(=O)N3CCN(C4CCCCC4)CC3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C27H33N3OS/c1-3-23-22-17-19(2)9-11-25(22)32-26-12-10-20(18-24(26)28-23)27(31)30-15-13-29(14-16-30)21-7-5-4-6-8-21/h9-12,17-18,21H,3-8,13-16H2,1-2H3
InChIKeyXHNFLAYIVOPZHI-UHFFFAOYSA-N
XLogP6.08
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.65
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 22434831
(8-bromo-6-ethylbenzo[b][1,4]benzothiazepin-3-yl)-morpholin-4-ylmethanone
CID 122174893
(6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 22434795
(4-cyclohexylpiperazin-1-yl)-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]methanone
CID 53037663
N-[3-[cyclohexyl(methyl)amino]propyl]-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20851275
(4-cyclohexylpiperazin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 142234561
6-(4-cyclohexylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 167804187
(4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone
CID 131702217
N-[2-(2,5-dimethoxyphenyl)ethyl]-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20851327
(4-cyclohexylpiperazin-1-yl)-(4-propoxyphenyl)methanone
CID 17249054
8-chloro-6-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 122174883
[4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 102851595

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylpiperazin-1-yl)-(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)methanone?
The IUPAC name of (4-cyclohexylpiperazin-1-yl)-(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)methanone (CID 20851331) is (4-cyclohexylpiperazin-1-yl)-(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)methanone.
What is the SMILES notation for (4-cyclohexylpiperazin-1-yl)-(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)methanone?
The canonical SMILES for (4-cyclohexylpiperazin-1-yl)-(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)methanone is CCC1=Nc2cc(C(=O)N3CCN(C4CCCCC4)CC3)ccc2Sc2ccc(C)cc21.
What is the InChIKey of (4-cyclohexylpiperazin-1-yl)-(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)methanone?
The InChIKey is XHNFLAYIVOPZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3OS/c1-3-23-22-17-19(2)9-11-25(22)32-26-12-10-20(18-24(26)28-23)27(31)30-15-13-29(14-16-30)21-7-5-4-6-8-21/h9-12,17-18,21H,3-8,13-16H2,1-2H3.
What are the key properties of (4-cyclohexylpiperazin-1-yl)-(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)methanone?
(4-cyclohexylpiperazin-1-yl)-(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)methanone has a molecular weight of 447.65 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylpiperazin-1-yl)-(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)methanone is sourced from PubChem (CID 20851331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).