azepan-1-yl-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone

C101H117Cl5N10O6S5 — CID 159975628

IUPACazepan-1-yl-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
SMILESCc1cccc(SCc2cccc(C(=O)N3CC(C)CC(C)C3)n2)c1Cl.Cc1cccc(SCc2cccc(C(=O)N3CCC(O)CC3)n2)c1Cl.Cc1cccc(SCc2cccc(C(=O)N3CCCC(C)(C)C3)n2)c1Cl.Cc1cccc(SCc2cccc(C(=O)N3CCCC(C)C3)n2)c1Cl.Cc1cccc(SCc2cccc(C(=O)N3CCCCCC3)n2)c1Cl
InChIInChI=1S/2C21H25ClN2OS.2C20H23ClN2OS.C19H21ClN2O2S/c1-15-7-4-10-18(19(15)22)26-13-16-8-5-9-17(23-16)20(25)24-12-6-11-21(2,3)14-24;1-14-10-15(2)12-24(11-14)21(25)18-8-5-7-17(23-18)13-26-19-9-4-6-16(3)20(19)22;1-14-6-5-11-23(12-14)20(24)17-9-4-8-16(22-17)13-25-18-10-3-7-15(2)19(18)21;1-15-8-6-11-18(19(15)21)25-14-16-9-7-10-17(22-16)20(24)23-12-4-2-3-5-13-23;1-13-4-2-7-17(18(13)20)25-12-14-5-3-6-16(21-14)19(24)22-10-8-15(23)9-11-22/h4-5,7-10H,6,11-14H2,1-3H3;4-9,14-15H,10-13H2,1-3H3;3-4,7-10,14H,5-6,11-13H2,1-2H3;6-11H,2-5,12-14H2,1H3;2-7,15,23H,8-12H2,1H3
InChIKeyOFCRHXNSAXNNLU-UHFFFAOYSA-N
MW1904.71 g/mol
LogP25.54
Rot. Bonds20

About azepan-1-yl-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone

azepan-1-yl-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 159975628) has the molecular formula C101H117Cl5N10O6S5 and a molecular weight of 1904.71 g/mol. Its IUPAC name is azepan-1-yl-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
PubChem CID159975628
Molecular FormulaC101H117Cl5N10O6S5
Molecular Weight1904.71 g/mol
Exact Mass1900.62
IUPAC Nameazepan-1-yl-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
SMILESCc1cccc(SCc2cccc(C(=O)N3CC(C)CC(C)C3)n2)c1Cl.Cc1cccc(SCc2cccc(C(=O)N3CCC(O)CC3)n2)c1Cl.Cc1cccc(SCc2cccc(C(=O)N3CCCC(C)(C)C3)n2)c1Cl.Cc1cccc(SCc2cccc(C(=O)N3CCCC(C)C3)n2)c1Cl.Cc1cccc(SCc2cccc(C(=O)N3CCCCCC3)n2)c1Cl
InChIInChI=1S/2C21H25ClN2OS.2C20H23ClN2OS.C19H21ClN2O2S/c1-15-7-4-10-18(19(15)22)26-13-16-8-5-9-17(23-16)20(25)24-12-6-11-21(2,3)14-24;1-14-10-15(2)12-24(11-14)21(25)18-8-5-7-17(23-18)13-26-19-9-4-6-16(3)20(19)22;1-14-6-5-11-23(12-14)20(24)17-9-4-8-16(22-17)13-25-18-10-3-7-15(2)19(18)21;1-15-8-6-11-18(19(15)21)25-14-16-9-7-10-17(22-16)20(24)23-12-4-2-3-5-13-23;1-13-4-2-7-17(18(13)20)25-12-14-5-3-6-16(21-14)19(24)22-10-8-15(23)9-11-22/h4-5,7-10H,6,11-14H2,1-3H3;4-9,14-15H,10-13H2,1-3H3;3-4,7-10,14H,5-6,11-13H2,1-2H3;6-11H,2-5,12-14H2,1H3;2-7,15,23H,8-12H2,1H3
InChIKeyOFCRHXNSAXNNLU-UHFFFAOYSA-N
XLogP25.54
TPSA186.23 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001904.71
LogP ≤ 525.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze azepan-1-yl-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of azepan-1-yl-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone (CID 159975628) is azepan-1-yl-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for azepan-1-yl-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for azepan-1-yl-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone is Cc1cccc(SCc2cccc(C(=O)N3CC(C)CC(C)C3)n2)c1Cl.Cc1cccc(SCc2cccc(C(=O)N3CCC(O)CC3)n2)c1Cl.Cc1cccc(SCc2cccc(C(=O)N3CCCC(C)(C)C3)n2)c1Cl.Cc1cccc(SCc2cccc(C(=O)N3CCCC(C)C3)n2)c1Cl.Cc1cccc(SCc2cccc(C(=O)N3CCCCCC3)n2)c1Cl.
What is the InChIKey of azepan-1-yl-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is OFCRHXNSAXNNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H25ClN2OS.2C20H23ClN2OS.C19H21ClN2O2S/c1-15-7-4-10-18(19(15)22)26-13-16-8-5-9-17(23-16)20(25)24-12-6-11-21(2,3)14-24;1-14-10-15(2)12-24(11-14)21(25)18-8-5-7-17(23-18)13-26-19-9-4-6-16(3)20(19)22;1-14-6-5-11-23(12-14)20(24)17-9-4-8-16(22-17)13-25-18-10-3-7-15(2)19(18)21;1-15-8-6-11-18(19(15)21)25-14-16-9-7-10-17(22-16)20(24)23-12-4-2-3-5-13-23;1-13-4-2-7-17(18(13)20)25-12-14-5-3-6-16(21-14)19(24)22-10-8-15(23)9-11-22/h4-5,7-10H,6,11-14H2,1-3H3;4-9,14-15H,10-13H2,1-3H3;3-4,7-10,14H,5-6,11-13H2,1-2H3;6-11H,2-5,12-14H2,1H3;2-7,15,23H,8-12H2,1H3.
What are the key properties of azepan-1-yl-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
azepan-1-yl-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 1904.71 g/mol, XLogP of 25.54, 20 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 159975628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).