1-(2-chloroethyl)piperidine;ethanol;methane;methanol;methyl thiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;7-nitro-4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine;4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-amine;bis(2-[4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanimine);hydrochloride;hydroiodide

C97H143Cl2IN16O6S9 — CID 158419844

IUPAC1-(2-chloroethyl)piperidine;ethanol;methane;methanol;methyl thiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;7-nitro-4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine;4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-amine;bis(2-[4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanimine);hydrochloride;hydroiodide
SMILESC.CCO.CO.Cl.ClCCN1CCCCC1.I.Nc1ccc2c(c1)SCCN2CCN1CCCCC1.O=[N+]([O-])c1ccc2c(c1)SCCN2.O=[N+]([O-])c1ccc2c(c1)SCCN2CCN1CCCCC1.[H]/N=C(/Cc1ccc2c(c1)SCCN2CCN1CCCCC1)c1cccs1.[H]/N=C(/Cc1ccc2c(c1)SCCN2CCN1CCCCC1)c1cccs1.[H]/N=C(\SC)c1cccs1
InChIInChI=1S/2C21H27N3S2.C15H21N3O2S.C15H23N3S.C8H8N2O2S.C7H14ClN.C6H7NS2.C2H6O.CH4O.CH4.ClH.HI/c2*22-18(20-5-4-13-25-20)15-17-6-7-19-21(16-17)26-14-12-24(19)11-10-23-8-2-1-3-9-23;19-18(20)13-4-5-14-15(12-13)21-11-10-17(14)9-8-16-6-2-1-3-7-16;16-13-4-5-14-15(12-13)19-11-10-18(14)9-8-17-6-2-1-3-7-17;11-10(12)6-1-2-7-8(5-6)13-4-3-9-7;8-4-7-9-5-2-1-3-6-9;1-8-6(7)5-3-2-4-9-5;1-2-3;1-2;;;/h2*4-7,13,16,22H,1-3,8-12,14-15H2;4-5,12H,1-3,6-11H2;4-5,12H,1-3,6-11,16H2;1-2,5,9H,3-4H2;1-7H2;2-4,7H,1H3;3H,2H2,1H3;2H,1H3;1H4;2*1H/b2*22-18-;;;;;7-6-;;;;;
InChIKeyKZMVNUPSMAFUMG-RAEGXUHVSA-N
MW2115.73 g/mol
LogP22.72
Rot. Bonds23

About 1-(2-chloroethyl)piperidine;ethanol;methane;methanol;methyl thiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;7-nitro-4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine;4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-amine;bis(2-[4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanimine);hydrochloride;hydroiodide

1-(2-chloroethyl)piperidine;ethanol;methane;methanol;methyl thiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;7-nitro-4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine;4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-amine;bis(2-[4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanimine);hydrochloride;hydroiodide (PubChem CID 158419844) has the molecular formula C97H143Cl2IN16O6S9 and a molecular weight of 2115.73 g/mol. Its IUPAC name is 1-(2-chloroethyl)piperidine;ethanol;methane;methanol;methyl thiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;7-nitro-4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine;4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-amine;bis(2-[4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanimine);hydrochloride;hydroiodide.

Molecular Properties

Compound Name1-(2-chloroethyl)piperidine;ethanol;methane;methanol;methyl thiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;7-nitro-4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine;4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-amine;bis(2-[4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanimine);hydrochloride;hydroiodide
PubChem CID158419844
Molecular FormulaC97H143Cl2IN16O6S9
Molecular Weight2115.73 g/mol
Exact Mass2112.73
IUPAC Name1-(2-chloroethyl)piperidine;ethanol;methane;methanol;methyl thiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;7-nitro-4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine;4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-amine;bis(2-[4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanimine);hydrochloride;hydroiodide
SMILESC.CCO.CO.Cl.ClCCN1CCCCC1.I.Nc1ccc2c(c1)SCCN2CCN1CCCCC1.O=[N+]([O-])c1ccc2c(c1)SCCN2.O=[N+]([O-])c1ccc2c(c1)SCCN2CCN1CCCCC1.[H]/N=C(/Cc1ccc2c(c1)SCCN2CCN1CCCCC1)c1cccs1.[H]/N=C(/Cc1ccc2c(c1)SCCN2CCN1CCCCC1)c1cccs1.[H]/N=C(\SC)c1cccs1
InChIInChI=1S/2C21H27N3S2.C15H21N3O2S.C15H23N3S.C8H8N2O2S.C7H14ClN.C6H7NS2.C2H6O.CH4O.CH4.ClH.HI/c2*22-18(20-5-4-13-25-20)15-17-6-7-19-21(16-17)26-14-12-24(19)11-10-23-8-2-1-3-9-23;19-18(20)13-4-5-14-15(12-13)21-11-10-17(14)9-8-16-6-2-1-3-7-16;16-13-4-5-14-15(12-13)19-11-10-18(14)9-8-17-6-2-1-3-7-17;11-10(12)6-1-2-7-8(5-6)13-4-3-9-7;8-4-7-9-5-2-1-3-6-9;1-8-6(7)5-3-2-4-9-5;1-2-3;1-2;;;/h2*4-7,13,16,22H,1-3,8-12,14-15H2;4-5,12H,1-3,6-11H2;4-5,12H,1-3,6-11,16H2;1-2,5,9H,3-4H2;1-7H2;2-4,7H,1H3;3H,2H2,1H3;2H,1H3;1H4;2*1H/b2*22-18-;;;;;7-6-;;;;;
InChIKeyKZMVNUPSMAFUMG-RAEGXUHVSA-N
XLogP22.72
TPSA265.50 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds23
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002115.73
LogP ≤ 522.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(2-chloroethyl)piperidine;ethanol;methane;methanol;methyl thiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;7-nitro-4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine;4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-amine;bis(2-[4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanimine);hydrochloride;hydroiodide with MolForge

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Related Compounds

2-chloro-N,N-diethylethanamine;4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;bis(N,N-diethyl-2-[7-(2-imino-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanamine);N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;hydrazine;methyl N-iodothiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;hydrate;dihydrochloride
CID 159189701
7-amino-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;1-(2-chloroethyl)pyrrolidine;7-(2-imino-2-thiophen-2-ylethyl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;methyl thiophene-2-carboximidothioate;7-nitro-4H-1,4-benzoxazin-3-one;7-nitro-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 91240772
7-amino-1-(2-piperidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-2-one;1-(2-chloroethyl)piperidine;methane;methyl thiophene-2-carboximidothioate;7-nitro-1-(2-piperidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-2-one;7-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one;N'-[2-oxo-1-(2-piperidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]thiophene-2-carboximidamide;hydrochloride;hydroiodide
CID 162198744
2-(1-benzylsulfanylethenyl)furan;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;N,N-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;ethanol;bis(2-[7-[2-(furan-2-yl)-2-iminoethyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylethanamine);methanol;hydrochloride
CID 158730237
2-(4-hexyl-2,3-dihydro-1,4-benzothiazin-7-yl)-1-thiophen-2-ylethanimine
CID 157326859
7-bromo-1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1-benzazepine;methane;1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1-benzazepin-7-amine;1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1-benzazepine;2-[1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1-thiophen-2-ylethanimine;methyl thiophene-2-carboximidothioate;2,3,4,5-tetrahydro-1H-1-benzazepine;1,3,4,5-tetrahydro-1-benzazepin-2-one;dihydrochloride;hydroiodide
CID 159508708
3-[4-(dimethylamino)cyclohexyl]-1H-indol-5-amine;N,N-dimethyl-4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate
CID 162004708
CID 159124042
CID 159124042
5-amino-1-ethyl-3H-indol-2-one;ethanol;bis(1-ethyl-5-nitro-3H-indol-2-one);N'-(1-ethyl-2-oxo-3H-indol-5-yl)thiophene-2-carboximidamide;methane;methyl ethanimidothioate;hydroiodide
CID 159396242
4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-2,3-dihydro-1,4-benzothiazine
CID 59144083
sodium;2-chloro-N,N-dimethylethanamine;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;bis(N'-[4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carboximidamide);N,N-dimethyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine;hydride;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride
CID 157274266
methyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid
CID 66704498

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)piperidine;ethanol;methane;methanol;methyl thiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;7-nitro-4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine;4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-amine;bis(2-[4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanimine);hydrochloride;hydroiodide?
The IUPAC name of 1-(2-chloroethyl)piperidine;ethanol;methane;methanol;methyl thiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;7-nitro-4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine;4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-amine;bis(2-[4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanimine);hydrochloride;hydroiodide (CID 158419844) is 1-(2-chloroethyl)piperidine;ethanol;methane;methanol;methyl thiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;7-nitro-4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine;4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-amine;bis(2-[4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanimine);hydrochloride;hydroiodide.
What is the SMILES notation for 1-(2-chloroethyl)piperidine;ethanol;methane;methanol;methyl thiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;7-nitro-4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine;4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-amine;bis(2-[4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanimine);hydrochloride;hydroiodide?
The canonical SMILES for 1-(2-chloroethyl)piperidine;ethanol;methane;methanol;methyl thiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;7-nitro-4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine;4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-amine;bis(2-[4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanimine);hydrochloride;hydroiodide is C.CCO.CO.Cl.ClCCN1CCCCC1.I.Nc1ccc2c(c1)SCCN2CCN1CCCCC1.O=[N+]([O-])c1ccc2c(c1)SCCN2.O=[N+]([O-])c1ccc2c(c1)SCCN2CCN1CCCCC1.[H]/N=C(/Cc1ccc2c(c1)SCCN2CCN1CCCCC1)c1cccs1.[H]/N=C(/Cc1ccc2c(c1)SCCN2CCN1CCCCC1)c1cccs1.[H]/N=C(\SC)c1cccs1.
What is the InChIKey of 1-(2-chloroethyl)piperidine;ethanol;methane;methanol;methyl thiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;7-nitro-4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine;4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-amine;bis(2-[4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanimine);hydrochloride;hydroiodide?
The InChIKey is KZMVNUPSMAFUMG-RAEGXUHVSA-N. The full InChI is InChI=1S/2C21H27N3S2.C15H21N3O2S.C15H23N3S.C8H8N2O2S.C7H14ClN.C6H7NS2.C2H6O.CH4O.CH4.ClH.HI/c2*22-18(20-5-4-13-25-20)15-17-6-7-19-21(16-17)26-14-12-24(19)11-10-23-8-2-1-3-9-23;19-18(20)13-4-5-14-15(12-13)21-11-10-17(14)9-8-16-6-2-1-3-7-16;16-13-4-5-14-15(12-13)19-11-10-18(14)9-8-17-6-2-1-3-7-17;11-10(12)6-1-2-7-8(5-6)13-4-3-9-7;8-4-7-9-5-2-1-3-6-9;1-8-6(7)5-3-2-4-9-5;1-2-3;1-2;;;/h2*4-7,13,16,22H,1-3,8-12,14-15H2;4-5,12H,1-3,6-11H2;4-5,12H,1-3,6-11,16H2;1-2,5,9H,3-4H2;1-7H2;2-4,7H,1H3;3H,2H2,1H3;2H,1H3;1H4;2*1H/b2*22-18-;;;;;7-6-;;;;;.
What are the key properties of 1-(2-chloroethyl)piperidine;ethanol;methane;methanol;methyl thiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;7-nitro-4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine;4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-amine;bis(2-[4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanimine);hydrochloride;hydroiodide?
1-(2-chloroethyl)piperidine;ethanol;methane;methanol;methyl thiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;7-nitro-4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine;4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-amine;bis(2-[4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanimine);hydrochloride;hydroiodide has a molecular weight of 2115.73 g/mol, XLogP of 22.72, 23 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)piperidine;ethanol;methane;methanol;methyl thiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;7-nitro-4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine;4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-amine;bis(2-[4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanimine);hydrochloride;hydroiodide is sourced from PubChem (CID 158419844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).