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

C80H113Cl2IN14O8S3 — CID 162198744

IUPAC7-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
SMILESC.Cl.ClCCN1CCCCC1.I.N/C(=N\c1ccc2c(c1)CCCC(=O)N2CCN1CCCCC1)c1cccs1.Nc1ccc2c(c1)CCCC(=O)N2CCN1CCCCC1.O=C1CCCc2cc([N+](=O)[O-])ccc2N1.O=C1CCCc2cc([N+](=O)[O-])ccc2N1CCN1CCCCC1.[H]/N=C(\SC)c1cccs1
InChIInChI=1S/C22H28N4OS.C17H23N3O3.C17H25N3O.C10H10N2O3.C7H14ClN.C6H7NS2.CH4.ClH.HI/c23-22(20-7-5-15-28-20)24-18-9-10-19-17(16-18)6-4-8-21(27)26(19)14-13-25-11-2-1-3-12-25;21-17-6-4-5-14-13-15(20(22)23)7-8-16(14)19(17)12-11-18-9-2-1-3-10-18;18-15-7-8-16-14(13-15)5-4-6-17(21)20(16)12-11-19-9-2-1-3-10-19;13-10-3-1-2-7-6-8(12(14)15)4-5-9(7)11-10;8-4-7-9-5-2-1-3-6-9;1-8-6(7)5-3-2-4-9-5;;;/h5,7,9-10,15-16H,1-4,6,8,11-14H2,(H2,23,24);7-8,13H,1-6,9-12H2;7-8,13H,1-6,9-12,18H2;4-6H,1-3H2,(H,11,13);1-7H2;2-4,7H,1H3;1H4;2*1H/b;;;;;7-6-;;;
InChIKeyXUCLTEDDEHLJNJ-BKVRUGBCSA-N
MW1692.88 g/mol
LogP16.81
Rot. Bonds16

About 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

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 (PubChem CID 162198744) has the molecular formula C80H113Cl2IN14O8S3 and a molecular weight of 1692.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID162198744
Molecular FormulaC80H113Cl2IN14O8S3
Molecular Weight1692.88 g/mol
Exact Mass1690.64
IUPAC Name7-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
SMILESC.Cl.ClCCN1CCCCC1.I.N/C(=N\c1ccc2c(c1)CCCC(=O)N2CCN1CCCCC1)c1cccs1.Nc1ccc2c(c1)CCCC(=O)N2CCN1CCCCC1.O=C1CCCc2cc([N+](=O)[O-])ccc2N1.O=C1CCCc2cc([N+](=O)[O-])ccc2N1CCN1CCCCC1.[H]/N=C(\SC)c1cccs1
InChIInChI=1S/C22H28N4OS.C17H23N3O3.C17H25N3O.C10H10N2O3.C7H14ClN.C6H7NS2.CH4.ClH.HI/c23-22(20-7-5-15-28-20)24-18-9-10-19-17(16-18)6-4-8-21(27)26(19)14-13-25-11-2-1-3-12-25;21-17-6-4-5-14-13-15(20(22)23)7-8-16(14)19(17)12-11-18-9-2-1-3-10-18;18-15-7-8-16-14(13-15)5-4-6-17(21)20(16)12-11-19-9-2-1-3-10-19;13-10-3-1-2-7-6-8(12(14)15)4-5-9(7)11-10;8-4-7-9-5-2-1-3-6-9;1-8-6(7)5-3-2-4-9-5;;;/h5,7,9-10,15-16H,1-4,6,8,11-14H2,(H2,23,24);7-8,13H,1-6,9-12H2;7-8,13H,1-6,9-12,18H2;4-6H,1-3H2,(H,11,13);1-7H2;2-4,7H,1H3;1H4;2*1H/b;;;;;7-6-;;;
InChIKeyXUCLTEDDEHLJNJ-BKVRUGBCSA-N
XLogP16.81
TPSA277.52 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001692.88
LogP ≤ 516.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

CID 159124042
CID 159124042
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
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
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
N'-[2-methylidene-1-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]thiophene-2-carboximidamide
CID 59807124
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
N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]thiophene-2-carboximidamide
CID 53391875
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
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
1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
CID 43509796
N'-[1-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide
CID 25014790
N'-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)thiophene-2-carboximidamide;dihydrochloride
CID 67644715

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.Cl.ClCCN1CCCCC1.I.N/C(=N\c1ccc2c(c1)CCCC(=O)N2CCN1CCCCC1)c1cccs1.Nc1ccc2c(c1)CCCC(=O)N2CCN1CCCCC1.O=C1CCCc2cc([N+](=O)[O-])ccc2N1.O=C1CCCc2cc([N+](=O)[O-])ccc2N1CCN1CCCCC1.[H]/N=C(\SC)c1cccs1.
What is the InChIKey of 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?
The InChIKey is XUCLTEDDEHLJNJ-BKVRUGBCSA-N. The full InChI is InChI=1S/C22H28N4OS.C17H23N3O3.C17H25N3O.C10H10N2O3.C7H14ClN.C6H7NS2.CH4.ClH.HI/c23-22(20-7-5-15-28-20)24-18-9-10-19-17(16-18)6-4-8-21(27)26(19)14-13-25-11-2-1-3-12-25;21-17-6-4-5-14-13-15(20(22)23)7-8-16(14)19(17)12-11-18-9-2-1-3-10-18;18-15-7-8-16-14(13-15)5-4-6-17(21)20(16)12-11-19-9-2-1-3-10-19;13-10-3-1-2-7-6-8(12(14)15)4-5-9(7)11-10;8-4-7-9-5-2-1-3-6-9;1-8-6(7)5-3-2-4-9-5;;;/h5,7,9-10,15-16H,1-4,6,8,11-14H2,(H2,23,24);7-8,13H,1-6,9-12H2;7-8,13H,1-6,9-12,18H2;4-6H,1-3H2,(H,11,13);1-7H2;2-4,7H,1H3;1H4;2*1H/b;;;;;7-6-;;;.
What are the key properties of 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?
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 has a molecular weight of 1692.88 g/mol, XLogP of 16.81, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162198744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).