tert-butyl N-[(2-chloro-3-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;2-chloro-3-methylsulfanylpyridine;2-chloro-3-methylsulfinylpyridine;2-chloropyridin-3-amine;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;piperazine

C155H200Cl4N28O18S7 — CID 158233530

About tert-butyl N-[(2-chloro-3-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;2-chloro-3-methylsulfanylpyridine;2-chloro-3-methylsulfinylpyridine;2-chloropyridin-3-amine;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;piperazine

tert-butyl N-[(2-chloro-3-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;2-chloro-3-methylsulfanylpyridine;2-chloro-3-methylsulfinylpyridine;2-chloropyridin-3-amine;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;piperazine (PubChem CID 158233530) has the molecular formula C155H200Cl4N28O18S7 and a molecular weight of 3109.76 g/mol. Its IUPAC name is tert-butyl N-[(2-chloro-3-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;2-chloro-3-methylsulfanylpyridine;2-chloro-3-methylsulfinylpyridine;2-chloropyridin-3-amine;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;piperazine.

Molecular Properties

• Compound Name: tert-butyl N-[(2-chloro-3-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;2-chloro-3-methylsulfanylpyridine;2-chloro-3-methylsulfinylpyridine;2-chloropyridin-3-amine;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;piperazine
• PubChem CID: 158233530
• Molecular Formula: C155H200Cl4N28O18S7
• Molecular Weight: 3109.76 g/mol
• Exact Mass: 3105.24
• IUPAC Name: tert-butyl N-[(2-chloro-3-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;2-chloro-3-methylsulfanylpyridine;2-chloro-3-methylsulfinylpyridine;2-chloropyridin-3-amine;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;piperazine
• SMILES: C1CNCCN1.CC(C)(C)OC(=O)N=S(C)(=O)c1cccnc1Cl.CC(C)(C)OC(=O)N=S(C)(=O)c1cccnc1N1CCCCC1.CC(C)(C)OC(=O)N=[S@](C)(=O)c1cccnc1N1CCCCC1.CS(=O)c1cccnc1Cl.CSc1cccnc1Cl.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3[S@@](C)(=O)=NC(=O)OC(C)(C)C)CC2)cc1CC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)O)cc1CC1CCN(c2ccccc2C#N)CC1.Nc1cccnc1Cl.[H]N=[S@](C)(=O)c1cccnc1N1CCN(C(=O)c2cc(CC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1
• InChI: InChI=1S/C37H46N6O4S.C32H38N6O2S.C22H24N2O2.2C16H25N3O3S.C11H15ClN2O3S.C6H6ClNOS.C6H6ClNS.C5H5ClN2.C4H10N2/c1-26-22-27(2)31(24-30(26)23-28-13-16-41(17-14-28)32-11-8-7-10-29(32)25-38)35(44)43-20-18-42(19-21-43)34-33(12-9-15-39-34)48(6,46)40-36(45)47-37(3,4)5;1-23-19-24(2)28(21-27(23)20-25-10-13-36(14-11-25)29-8-5-4-7-26(29)22-33)32(39)38-17-15-37(16-18-38)31-30(41(3,34)40)9-6-12-35-31;1-15-11-16(2)20(22(25)26)13-19(15)12-17-7-9-24(10-8-17)21-6-4-3-5-18(21)14-23;2*1-16(2,3)22-15(20)18-23(4,21)13-9-8-10-17-14(13)19-11-6-5-7-12-19;1-11(2,3)17-10(15)14-18(4,16)8-6-5-7-13-9(8)12;1-10(9)5-3-2-4-8-6(5)7;1-9-5-3-2-4-8-6(5)7;6-5-4(7)2-1-3-8-5;1-2-6-4-3-5-1/h7-12,15,22,24,28H,13-14,16-21,23H2,1-6H3;4-9,12,19,21,25,34H,10-11,13-18,20H2,1-3H3;3-6,11,13,17H,7-10,12H2,1-2H3,(H,25,26);2*8-10H,5-7,11-12H2,1-4H3;5-7H,1-4H3;2-4H,1H3;2-4H,1H3;1-3H,7H2;5-6H,1-4H2/t48-;41-;;23-;;;;;;/m11.1....../s1
• InChIKey: GERGIBWCMUUOHY-GTZJUJSISA-N
• XLogP: 30.22
• TPSA: 606.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 40
• Rotatable Bonds: 23
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3109.76
LogP ≤ 5	30.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-chloro-3-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;2-chloro-3-methylsulfanylpyridine;2-chloro-3-methylsulfinylpyridine;2-chloropyridin-3-amine;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;piperazine?

The IUPAC name of tert-butyl N-[(2-chloro-3-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;2-chloro-3-methylsulfanylpyridine;2-chloro-3-methylsulfinylpyridine;2-chloropyridin-3-amine;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;piperazine (CID 158233530) is tert-butyl N-[(2-chloro-3-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;2-chloro-3-methylsulfanylpyridine;2-chloro-3-methylsulfinylpyridine;2-chloropyridin-3-amine;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;piperazine.

What is the SMILES notation for tert-butyl N-[(2-chloro-3-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;2-chloro-3-methylsulfanylpyridine;2-chloro-3-methylsulfinylpyridine;2-chloropyridin-3-amine;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;piperazine?

The canonical SMILES for tert-butyl N-[(2-chloro-3-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;2-chloro-3-methylsulfanylpyridine;2-chloro-3-methylsulfinylpyridine;2-chloropyridin-3-amine;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;piperazine is C1CNCCN1.CC(C)(C)OC(=O)N=S(C)(=O)c1cccnc1Cl.CC(C)(C)OC(=O)N=S(C)(=O)c1cccnc1N1CCCCC1.CC(C)(C)OC(=O)N=[S@](C)(=O)c1cccnc1N1CCCCC1.CS(=O)c1cccnc1Cl.CSc1cccnc1Cl.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3[S@@](C)(=O)=NC(=O)OC(C)(C)C)CC2)cc1CC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)O)cc1CC1CCN(c2ccccc2C#N)CC1.Nc1cccnc1Cl.[H]N=[S@](C)(=O)c1cccnc1N1CCN(C(=O)c2cc(CC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1.

What is the InChIKey of tert-butyl N-[(2-chloro-3-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;2-chloro-3-methylsulfanylpyridine;2-chloro-3-methylsulfinylpyridine;2-chloropyridin-3-amine;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;piperazine?

The InChIKey is GERGIBWCMUUOHY-GTZJUJSISA-N. The full InChI is InChI=1S/C37H46N6O4S.C32H38N6O2S.C22H24N2O2.2C16H25N3O3S.C11H15ClN2O3S.C6H6ClNOS.C6H6ClNS.C5H5ClN2.C4H10N2/c1-26-22-27(2)31(24-30(26)23-28-13-16-41(17-14-28)32-11-8-7-10-29(32)25-38)35(44)43-20-18-42(19-21-43)34-33(12-9-15-39-34)48(6,46)40-36(45)47-37(3,4)5;1-23-19-24(2)28(21-27(23)20-25-10-13-36(14-11-25)29-8-5-4-7-26(29)22-33)32(39)38-17-15-37(16-18-38)31-30(41(3,34)40)9-6-12-35-31;1-15-11-16(2)20(22(25)26)13-19(15)12-17-7-9-24(10-8-17)21-6-4-3-5-18(21)14-23;2*1-16(2,3)22-15(20)18-23(4,21)13-9-8-10-17-14(13)19-11-6-5-7-12-19;1-11(2,3)17-10(15)14-18(4,16)8-6-5-7-13-9(8)12;1-10(9)5-3-2-4-8-6(5)7;1-9-5-3-2-4-8-6(5)7;6-5-4(7)2-1-3-8-5;1-2-6-4-3-5-1/h7-12,15,22,24,28H,13-14,16-21,23H2,1-6H3;4-9,12,19,21,25,34H,10-11,13-18,20H2,1-3H3;3-6,11,13,17H,7-10,12H2,1-2H3,(H,25,26);2*8-10H,5-7,11-12H2,1-4H3;5-7H,1-4H3;2-4H,1H3;2-4H,1H3;1-3H,7H2;5-6H,1-4H2/t48-;41-;;23-;;;;;;/m11.1....../s1.

What are the key properties of tert-butyl N-[(2-chloro-3-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;2-chloro-3-methylsulfanylpyridine;2-chloro-3-methylsulfinylpyridine;2-chloropyridin-3-amine;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;piperazine?

tert-butyl N-[(2-chloro-3-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;2-chloro-3-methylsulfanylpyridine;2-chloro-3-methylsulfinylpyridine;2-chloropyridin-3-amine;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;piperazine has a molecular weight of 3109.76 g/mol, XLogP of 30.22, 23 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-chloro-3-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;2-chloro-3-methylsulfanylpyridine;2-chloro-3-methylsulfinylpyridine;2-chloropyridin-3-amine;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;piperazine is sourced from PubChem (CID 158233530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).