2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;4-(2-chloroethyl)-N-(2-phenylsulfanylphenyl)piperazine-1-carboxamide;6-[4-(2-chloroethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine;ethane-1,2-diol;methane;hydroiodide

C62H78Cl2IN9O5S3 — CID 158040442

IUPAC2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;4-(2-chloroethyl)-N-(2-phenylsulfanylphenyl)piperazine-1-carboxamide;6-[4-(2-chloroethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine;ethane-1,2-diol;methane;hydroiodide
SMILESC.ClCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.I.O=C(Nc1ccccc1Sc1ccccc1)N1CCN(CCCl)CC1.OCCO.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H25N3O2S.C19H22ClN3OS.C19H20ClN3S.C2H6O2.CH4.HI/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;20-10-11-22-12-14-23(15-13-22)19(24)21-17-8-4-5-9-18(17)25-16-6-2-1-3-7-16;20-9-10-22-11-13-23(14-12-22)19-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)21-19;3-1-2-4;;/h1-8,25H,9-16H2;1-9H,10-15H2,(H,21,24);1-8H,9-14H2;3-4H,1-2H2;1H4;1H
InChIKeyQVHXGNRAKJKFMD-UHFFFAOYSA-N
MW1323.37 g/mol
LogP11.39
Rot. Bonds13

About 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;4-(2-chloroethyl)-N-(2-phenylsulfanylphenyl)piperazine-1-carboxamide;6-[4-(2-chloroethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine;ethane-1,2-diol;methane;hydroiodide

2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;4-(2-chloroethyl)-N-(2-phenylsulfanylphenyl)piperazine-1-carboxamide;6-[4-(2-chloroethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine;ethane-1,2-diol;methane;hydroiodide (PubChem CID 158040442) has the molecular formula C62H78Cl2IN9O5S3 and a molecular weight of 1323.37 g/mol. Its IUPAC name is 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;4-(2-chloroethyl)-N-(2-phenylsulfanylphenyl)piperazine-1-carboxamide;6-[4-(2-chloroethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine;ethane-1,2-diol;methane;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;4-(2-chloroethyl)-N-(2-phenylsulfanylphenyl)piperazine-1-carboxamide;6-[4-(2-chloroethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine;ethane-1,2-diol;methane;hydroiodide
PubChem CID158040442
Molecular FormulaC62H78Cl2IN9O5S3
Molecular Weight1323.37 g/mol
Exact Mass1321.37
IUPAC Name2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;4-(2-chloroethyl)-N-(2-phenylsulfanylphenyl)piperazine-1-carboxamide;6-[4-(2-chloroethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine;ethane-1,2-diol;methane;hydroiodide
SMILESC.ClCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.I.O=C(Nc1ccccc1Sc1ccccc1)N1CCN(CCCl)CC1.OCCO.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H25N3O2S.C19H22ClN3OS.C19H20ClN3S.C2H6O2.CH4.HI/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;20-10-11-22-12-14-23(15-13-22)19(24)21-17-8-4-5-9-18(17)25-16-6-2-1-3-7-16;20-9-10-22-11-13-23(14-12-22)19-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)21-19;3-1-2-4;;/h1-8,25H,9-16H2;1-9H,10-15H2,(H,21,24);1-8H,9-14H2;3-4H,1-2H2;1H4;1H
InChIKeyQVHXGNRAKJKFMD-UHFFFAOYSA-N
XLogP11.39
TPSA143.18 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001323.37
LogP ≤ 511.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;4-(2-chloroethyl)-N-(2-phenylsulfanylphenyl)piperazine-1-carboxamide;6-[4-(2-chloroethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine;ethane-1,2-diol;methane;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;4-(2-chloroethyl)-N-(2-phenylsulfanylphenyl)piperazine-1-carboxamide;6-[4-(2-chloroethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine;ethane-1,2-diol;methane;hydroiodide?
The IUPAC name of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;4-(2-chloroethyl)-N-(2-phenylsulfanylphenyl)piperazine-1-carboxamide;6-[4-(2-chloroethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine;ethane-1,2-diol;methane;hydroiodide (CID 158040442) is 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;4-(2-chloroethyl)-N-(2-phenylsulfanylphenyl)piperazine-1-carboxamide;6-[4-(2-chloroethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine;ethane-1,2-diol;methane;hydroiodide.
What is the SMILES notation for 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;4-(2-chloroethyl)-N-(2-phenylsulfanylphenyl)piperazine-1-carboxamide;6-[4-(2-chloroethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine;ethane-1,2-diol;methane;hydroiodide?
The canonical SMILES for 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;4-(2-chloroethyl)-N-(2-phenylsulfanylphenyl)piperazine-1-carboxamide;6-[4-(2-chloroethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine;ethane-1,2-diol;methane;hydroiodide is C.ClCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.I.O=C(Nc1ccccc1Sc1ccccc1)N1CCN(CCCl)CC1.OCCO.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;4-(2-chloroethyl)-N-(2-phenylsulfanylphenyl)piperazine-1-carboxamide;6-[4-(2-chloroethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine;ethane-1,2-diol;methane;hydroiodide?
The InChIKey is QVHXGNRAKJKFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S.C19H22ClN3OS.C19H20ClN3S.C2H6O2.CH4.HI/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;20-10-11-22-12-14-23(15-13-22)19(24)21-17-8-4-5-9-18(17)25-16-6-2-1-3-7-16;20-9-10-22-11-13-23(14-12-22)19-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)21-19;3-1-2-4;;/h1-8,25H,9-16H2;1-9H,10-15H2,(H,21,24);1-8H,9-14H2;3-4H,1-2H2;1H4;1H.
What are the key properties of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;4-(2-chloroethyl)-N-(2-phenylsulfanylphenyl)piperazine-1-carboxamide;6-[4-(2-chloroethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine;ethane-1,2-diol;methane;hydroiodide?
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;4-(2-chloroethyl)-N-(2-phenylsulfanylphenyl)piperazine-1-carboxamide;6-[4-(2-chloroethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine;ethane-1,2-diol;methane;hydroiodide has a molecular weight of 1323.37 g/mol, XLogP of 11.39, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;4-(2-chloroethyl)-N-(2-phenylsulfanylphenyl)piperazine-1-carboxamide;6-[4-(2-chloroethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine;ethane-1,2-diol;methane;hydroiodide is sourced from PubChem (CID 158040442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).