1-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid

C26H38N2O6S3 — CID 3043064

IUPAC1-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid
SMILESCN1CCN(C2Cc3ccccc3Sc3ccc(C4CCCC4)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C24H30N2S.2CH4O3S/c1-25-12-14-26(15-13-25)22-17-20-8-4-5-9-23(20)27-24-11-10-19(16-21(22)24)18-6-2-3-7-18;2*1-5(2,3)4/h4-5,8-11,16,18,22H,2-3,6-7,12-15,17H2,1H3;2*1H3,(H,2,3,4)
InChIKeyBMDXPBCEKBOOAK-UHFFFAOYSA-N
MW570.80 g/mol
LogP4.35
Rot. Bonds2

About 1-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid

1-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid (PubChem CID 3043064) has the molecular formula C26H38N2O6S3 and a molecular weight of 570.80 g/mol. Its IUPAC name is 1-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid.

Molecular Properties

Compound Name1-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid
PubChem CID3043064
Molecular FormulaC26H38N2O6S3
Molecular Weight570.80 g/mol
Exact Mass570.19
IUPAC Name1-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid
SMILESCN1CCN(C2Cc3ccccc3Sc3ccc(C4CCCC4)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C24H30N2S.2CH4O3S/c1-25-12-14-26(15-13-25)22-17-20-8-4-5-9-23(20)27-24-11-10-19(16-21(22)24)18-6-2-3-7-18;2*1-5(2,3)4/h4-5,8-11,16,18,22H,2-3,6-7,12-15,17H2,1H3;2*1H3,(H,2,3,4)
InChIKeyBMDXPBCEKBOOAK-UHFFFAOYSA-N
XLogP4.35
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.80
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid with MolForge

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Related Compounds

Methiothepin Mesylate
CID 3039995
1-Methyl-4-(3-phenyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 49781453
1-Methyl-4-[3-(3-methylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781677
1-Cyclohexyl-4-{1-[4-(4-methanesulfonyl-benzenesulfonyl)-phenyl]-ethyl}-piperazine
CID 44312455
1-[1-(4-Benzenesulfonyl-phenyl)-ethyl]-4-methyl-piperazine
CID 44312460
Piperazine, 1-(10,11-dihydro-8-(methylsulfonyl)dibenzo(b,f)thiepin-10-yl)-4-methyl-
CID 89207
1-(7-Ethyl-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 23723133
1-(1-Ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid
CID 23723173
Piperazine, 1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, S-oxide
CID 204400
Piperazine, 1-(10,11-dihydro-8-iododibenzo(b,f)thiepin-10-yl)-4-methyl-, methanesulfonate, hydrate (2:4:1)
CID 217884
Piperazine, 1-(10,11-dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate
CID 217886
Piperazine, 1-(8-butyl-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, methanesulfonate, hydrate (2:2:1)
CID 217888

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid?
The IUPAC name of 1-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid (CID 3043064) is 1-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid.
What is the SMILES notation for 1-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid?
The canonical SMILES for 1-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid is CN1CCN(C2Cc3ccccc3Sc3ccc(C4CCCC4)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of 1-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid?
The InChIKey is BMDXPBCEKBOOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2S.2CH4O3S/c1-25-12-14-26(15-13-25)22-17-20-8-4-5-9-23(20)27-24-11-10-19(16-21(22)24)18-6-2-3-7-18;2*1-5(2,3)4/h4-5,8-11,16,18,22H,2-3,6-7,12-15,17H2,1H3;2*1H3,(H,2,3,4).
What are the key properties of 1-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid?
1-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid has a molecular weight of 570.80 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid is sourced from PubChem (CID 3043064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).