azepan-1-yl-[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-cyclohexylpyridine-2-carboxamide;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C122H136Cl10N12O6S6 — CID 158368705

IUPACazepan-1-yl-[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-cyclohexylpyridine-2-carboxamide;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cccc(CSc3ccc(Cl)cc3Cl)n2)C1.CC1CC(C)CN(C(=O)c2cccc(CSc3ccc(Cl)cc3Cl)n2)C1.CC1CCCCN1C(=O)c1cccc(CSc2ccc(Cl)cc2Cl)n1.Cc1cccc(Cl)c1SCc1cccc(C(=O)NC2CCC(C)CC2)n1.Cc1cccc(Cl)c1SCc1cccc(C(=O)NC2CCCCC2)n1.O=C(c1cccc(CSc2ccc(Cl)cc2Cl)n1)N1CCCCCC1
InChIInChI=1S/C23H26Cl2N2OS.C21H25ClN2OS.C20H22Cl2N2OS.C20H23ClN2OS.2C19H20Cl2N2OS/c1-22(2)10-17-11-23(3,13-22)14-27(17)21(28)19-6-4-5-16(26-19)12-29-20-8-7-15(24)9-18(20)25;1-14-9-11-16(12-10-14)24-21(25)19-8-4-6-17(23-19)13-26-20-15(2)5-3-7-18(20)22;1-13-8-14(2)11-24(10-13)20(25)18-5-3-4-16(23-18)12-26-19-7-6-15(21)9-17(19)22;1-14-7-5-11-17(21)19(14)25-13-16-10-6-12-18(22-16)20(24)23-15-8-3-2-4-9-15;1-13-5-2-3-10-23(13)19(24)17-7-4-6-15(22-17)12-25-18-9-8-14(20)11-16(18)21;20-14-8-9-18(16(21)12-14)25-13-15-6-5-7-17(22-15)19(24)23-10-3-1-2-4-11-23/h4-9,17H,10-14H2,1-3H3;3-8,14,16H,9-13H2,1-2H3,(H,24,25);3-7,9,13-14H,8,10-12H2,1-2H3;5-7,10-12,15H,2-4,8-9,13H2,1H3,(H,23,24);4,6-9,11,13H,2-3,5,10,12H2,1H3;5-9,12H,1-4,10-11,13H2/t17-,23-;;;;;/m1...../s1
InChIKeyGUIOLKABNGBHMR-VCPOQMLQSA-N
MW2413.44 g/mol
LogP34.95
Rot. Bonds26

About azepan-1-yl-[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-cyclohexylpyridine-2-carboxamide;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

azepan-1-yl-[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-cyclohexylpyridine-2-carboxamide;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 158368705) has the molecular formula C122H136Cl10N12O6S6 and a molecular weight of 2413.44 g/mol. Its IUPAC name is azepan-1-yl-[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-cyclohexylpyridine-2-carboxamide;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-cyclohexylpyridine-2-carboxamide;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID158368705
Molecular FormulaC122H136Cl10N12O6S6
Molecular Weight2413.44 g/mol
Exact Mass2406.59
IUPAC Nameazepan-1-yl-[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-cyclohexylpyridine-2-carboxamide;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cccc(CSc3ccc(Cl)cc3Cl)n2)C1.CC1CC(C)CN(C(=O)c2cccc(CSc3ccc(Cl)cc3Cl)n2)C1.CC1CCCCN1C(=O)c1cccc(CSc2ccc(Cl)cc2Cl)n1.Cc1cccc(Cl)c1SCc1cccc(C(=O)NC2CCC(C)CC2)n1.Cc1cccc(Cl)c1SCc1cccc(C(=O)NC2CCCCC2)n1.O=C(c1cccc(CSc2ccc(Cl)cc2Cl)n1)N1CCCCCC1
InChIInChI=1S/C23H26Cl2N2OS.C21H25ClN2OS.C20H22Cl2N2OS.C20H23ClN2OS.2C19H20Cl2N2OS/c1-22(2)10-17-11-23(3,13-22)14-27(17)21(28)19-6-4-5-16(26-19)12-29-20-8-7-15(24)9-18(20)25;1-14-9-11-16(12-10-14)24-21(25)19-8-4-6-17(23-19)13-26-20-15(2)5-3-7-18(20)22;1-13-8-14(2)11-24(10-13)20(25)18-5-3-4-16(23-18)12-26-19-7-6-15(21)9-17(19)22;1-14-7-5-11-17(21)19(14)25-13-16-10-6-12-18(22-16)20(24)23-15-8-3-2-4-9-15;1-13-5-2-3-10-23(13)19(24)17-7-4-6-15(22-17)12-25-18-9-8-14(20)11-16(18)21;20-14-8-9-18(16(21)12-14)25-13-15-6-5-7-17(22-15)19(24)23-10-3-1-2-4-11-23/h4-9,17H,10-14H2,1-3H3;3-8,14,16H,9-13H2,1-2H3,(H,24,25);3-7,9,13-14H,8,10-12H2,1-2H3;5-7,10-12,15H,2-4,8-9,13H2,1H3,(H,23,24);4,6-9,11,13H,2-3,5,10,12H2,1H3;5-9,12H,1-4,10-11,13H2/t17-,23-;;;;;/m1...../s1
InChIKeyGUIOLKABNGBHMR-VCPOQMLQSA-N
XLogP34.95
TPSA216.78 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002413.44
LogP ≤ 534.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze azepan-1-yl-[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-cyclohexylpyridine-2-carboxamide;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-cyclohexylpyridine-2-carboxamide;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of azepan-1-yl-[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-cyclohexylpyridine-2-carboxamide;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 158368705) is azepan-1-yl-[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-cyclohexylpyridine-2-carboxamide;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for azepan-1-yl-[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-cyclohexylpyridine-2-carboxamide;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for azepan-1-yl-[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-cyclohexylpyridine-2-carboxamide;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cccc(CSc3ccc(Cl)cc3Cl)n2)C1.CC1CC(C)CN(C(=O)c2cccc(CSc3ccc(Cl)cc3Cl)n2)C1.CC1CCCCN1C(=O)c1cccc(CSc2ccc(Cl)cc2Cl)n1.Cc1cccc(Cl)c1SCc1cccc(C(=O)NC2CCC(C)CC2)n1.Cc1cccc(Cl)c1SCc1cccc(C(=O)NC2CCCCC2)n1.O=C(c1cccc(CSc2ccc(Cl)cc2Cl)n1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-cyclohexylpyridine-2-carboxamide;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is GUIOLKABNGBHMR-VCPOQMLQSA-N. The full InChI is InChI=1S/C23H26Cl2N2OS.C21H25ClN2OS.C20H22Cl2N2OS.C20H23ClN2OS.2C19H20Cl2N2OS/c1-22(2)10-17-11-23(3,13-22)14-27(17)21(28)19-6-4-5-16(26-19)12-29-20-8-7-15(24)9-18(20)25;1-14-9-11-16(12-10-14)24-21(25)19-8-4-6-17(23-19)13-26-20-15(2)5-3-7-18(20)22;1-13-8-14(2)11-24(10-13)20(25)18-5-3-4-16(23-18)12-26-19-7-6-15(21)9-17(19)22;1-14-7-5-11-17(21)19(14)25-13-16-10-6-12-18(22-16)20(24)23-15-8-3-2-4-9-15;1-13-5-2-3-10-23(13)19(24)17-7-4-6-15(22-17)12-25-18-9-8-14(20)11-16(18)21;20-14-8-9-18(16(21)12-14)25-13-15-6-5-7-17(22-15)19(24)23-10-3-1-2-4-11-23/h4-9,17H,10-14H2,1-3H3;3-8,14,16H,9-13H2,1-2H3,(H,24,25);3-7,9,13-14H,8,10-12H2,1-2H3;5-7,10-12,15H,2-4,8-9,13H2,1H3,(H,23,24);4,6-9,11,13H,2-3,5,10,12H2,1H3;5-9,12H,1-4,10-11,13H2/t17-,23-;;;;;/m1...../s1.
What are the key properties of azepan-1-yl-[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-cyclohexylpyridine-2-carboxamide;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
azepan-1-yl-[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-cyclohexylpyridine-2-carboxamide;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 2413.44 g/mol, XLogP of 34.95, 26 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-cyclohexylpyridine-2-carboxamide;6-[(2-chloro-6-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 158368705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).