(2S)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide;(2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide;4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide

C113H129Cl6F9N26O4S2 — CID 160888615

About (2S)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide;(2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide;4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide

(2S)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide;(2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide;4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide (PubChem CID 160888615) has the molecular formula C113H129Cl6F9N26O4S2 and a molecular weight of 2363.29 g/mol. Its IUPAC name is (2S)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide;(2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide;4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide;(2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide;4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
• PubChem CID: 160888615
• Molecular Formula: C113H129Cl6F9N26O4S2
• Molecular Weight: 2363.29 g/mol
• Exact Mass: 2358.81
• IUPAC Name: (2S)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide;(2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide;4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
• SMILES: CC(C)c1ccc(NC(=S)N2CCN(c3ncccc3Cl)C[C@@H]2C)cc1.C[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(F)(F)F)cn1.C[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(F)(F)F)nc1.C[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.C[C@H]1CN(c2ncccc2Cl)CCN1C(=S)Nc1ccc(C(C)(C)C)cc1.Cc1cccnc1N1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1
• InChI: InChI=1S/C21H27ClN4S.C20H25ClN4S.C20H26N4O.C18H17Cl2F3N4O.2C17H17ClF3N5O/c1-15-14-25(19-18(22)6-5-11-23-19)12-13-26(15)20(27)24-17-9-7-16(8-10-17)21(2,3)4;1-14(2)16-6-8-17(9-7-16)23-20(26)25-12-11-24(13-15(25)3)19-18(21)5-4-10-22-19;1-15(2)17-6-8-18(9-7-17)22-20(25)24-13-11-23(12-14-24)19-16(3)5-4-10-21-19;1-11-10-26(16-15(20)3-2-6-24-16)7-8-27(11)17(28)25-12-4-5-14(19)13(9-12)18(21,22)23;1-11-10-25(15-13(18)3-2-6-22-15)7-8-26(11)16(27)24-12-4-5-14(23-9-12)17(19,20)21;1-11-10-25(15-13(18)3-2-6-22-15)7-8-26(11)16(27)24-14-5-4-12(9-23-14)17(19,20)21/h5-11,15H,12-14H2,1-4H3,(H,24,27);4-10,14-15H,11-13H2,1-3H3,(H,23,26);4-10,15H,11-14H2,1-3H3,(H,22,25);2-6,9,11H,7-8,10H2,1H3,(H,25,28);2-6,9,11H,7-8,10H2,1H3,(H,24,27);2-6,9,11H,7-8,10H2,1H3,(H,23,24,27)/t2*15-;;3*11-/m00.111/s1
• InChIKey: SNYSSZCVIAHHHH-AVCDBCANSA-N
• XLogP: 26.51
• TPSA: 282.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2363.29
LogP ≤ 5	26.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide;(2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide;4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?

The IUPAC name of (2S)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide;(2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide;4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide (CID 160888615) is (2S)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide;(2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide;4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide.

What is the SMILES notation for (2S)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide;(2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide;4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?

The canonical SMILES for (2S)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide;(2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide;4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide is CC(C)c1ccc(NC(=S)N2CCN(c3ncccc3Cl)C[C@@H]2C)cc1.C[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(F)(F)F)cn1.C[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(F)(F)F)nc1.C[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.C[C@H]1CN(c2ncccc2Cl)CCN1C(=S)Nc1ccc(C(C)(C)C)cc1.Cc1cccnc1N1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1.

What is the InChIKey of (2S)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide;(2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide;4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?

The InChIKey is SNYSSZCVIAHHHH-AVCDBCANSA-N. The full InChI is InChI=1S/C21H27ClN4S.C20H25ClN4S.C20H26N4O.C18H17Cl2F3N4O.2C17H17ClF3N5O/c1-15-14-25(19-18(22)6-5-11-23-19)12-13-26(15)20(27)24-17-9-7-16(8-10-17)21(2,3)4;1-14(2)16-6-8-17(9-7-16)23-20(26)25-12-11-24(13-15(25)3)19-18(21)5-4-10-22-19;1-15(2)17-6-8-18(9-7-17)22-20(25)24-13-11-23(12-14-24)19-16(3)5-4-10-21-19;1-11-10-26(16-15(20)3-2-6-24-16)7-8-27(11)17(28)25-12-4-5-14(19)13(9-12)18(21,22)23;1-11-10-25(15-13(18)3-2-6-22-15)7-8-26(11)16(27)24-12-4-5-14(23-9-12)17(19,20)21;1-11-10-25(15-13(18)3-2-6-22-15)7-8-26(11)16(27)24-14-5-4-12(9-23-14)17(19,20)21/h5-11,15H,12-14H2,1-4H3,(H,24,27);4-10,14-15H,11-13H2,1-3H3,(H,23,26);4-10,15H,11-14H2,1-3H3,(H,22,25);2-6,9,11H,7-8,10H2,1H3,(H,25,28);2-6,9,11H,7-8,10H2,1H3,(H,24,27);2-6,9,11H,7-8,10H2,1H3,(H,23,24,27)/t2*15-;;3*11-/m00.111/s1.

What are the key properties of (2S)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide;(2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide;4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?

(2S)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide;(2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide;4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide has a molecular weight of 2363.29 g/mol, XLogP of 26.51, 14 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide;(2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide;4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 160888615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).