bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide);bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide)

C154H200Cl10F10N36O14S6 — CID 159933045

About bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide);bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide)

bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide);bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide) (PubChem CID 159933045) has the molecular formula C154H200Cl10F10N36O14S6 and a molecular weight of 3516.44 g/mol. Its IUPAC name is bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide);bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide).

Molecular Properties

• Compound Name: bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide);bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide)
• PubChem CID: 159933045
• Molecular Formula: C154H200Cl10F10N36O14S6
• Molecular Weight: 3516.44 g/mol
• Exact Mass: 3509.11
• IUPAC Name: bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide);bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide)
• SMILES: CC[C@H]1CN(c2ncc(NC3=NS(=O)(=O)N/C3=N\C3CC3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(NC3=NS(=O)(=O)N/C3=N\C3CC3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
• InChI: InChI=1S/2C28H35Cl2FN8O2S.2C25H33ClF3N5O3S.2C24H32Cl2FN5O2S/c2*1-2-22-17-38(11-12-39(22)23-7-9-37(10-8-23)16-18-3-4-19(29)13-25(18)31)28-24(30)14-21(15-32-28)34-27-26(33-20-5-6-20)35-42(40,41)36-27;2*1-3-20-17-33(24-23(26)14-19(15-30-24)31-38(2,35)36)12-13-34(20)21-8-10-32(11-9-21)16-18-4-6-22(7-5-18)37-25(27,28)29;2*1-3-20-16-31(24-22(26)13-19(14-28-24)29-35(2,33)34)10-11-32(20)21-6-8-30(9-7-21)15-17-4-5-18(25)12-23(17)27/h2*3-4,13-15,20,22-23H,2,5-12,16-17H2,1H3,(H,33,35)(H,34,36);2*4-7,14-15,20-21,31H,3,8-13,16-17H2,1-2H3;2*4-5,12-14,20-21,29H,3,6-11,15-16H2,1-2H3/t2*22-;4*20-/m000000/s1
• InChIKey: NZWRCTWEGCGQRH-KVYMTMSASA-N
• XLogP: 26.69
• TPSA: 504.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 42
• Rotatable Bonds: 44
• Heavy Atoms: 230
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3516.44
LogP ≤ 5	26.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide);bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide)?

The IUPAC name of bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide);bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide) (CID 159933045) is bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide);bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide).

What is the SMILES notation for bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide);bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide)?

The canonical SMILES for bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide);bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide) is CC[C@H]1CN(c2ncc(NC3=NS(=O)(=O)N/C3=N\C3CC3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(NC3=NS(=O)(=O)N/C3=N\C3CC3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.

What is the InChIKey of bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide);bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide)?

The InChIKey is NZWRCTWEGCGQRH-KVYMTMSASA-N. The full InChI is InChI=1S/2C28H35Cl2FN8O2S.2C25H33ClF3N5O3S.2C24H32Cl2FN5O2S/c2*1-2-22-17-38(11-12-39(22)23-7-9-37(10-8-23)16-18-3-4-19(29)13-25(18)31)28-24(30)14-21(15-32-28)34-27-26(33-20-5-6-20)35-42(40,41)36-27;2*1-3-20-17-33(24-23(26)14-19(15-30-24)31-38(2,35)36)12-13-34(20)21-8-10-32(11-9-21)16-18-4-6-22(7-5-18)37-25(27,28)29;2*1-3-20-16-31(24-22(26)13-19(14-28-24)29-35(2,33)34)10-11-32(20)21-6-8-30(9-7-21)15-17-4-5-18(25)12-23(17)27/h2*3-4,13-15,20,22-23H,2,5-12,16-17H2,1H3,(H,33,35)(H,34,36);2*4-7,14-15,20-21,31H,3,8-13,16-17H2,1-2H3;2*4-5,12-14,20-21,29H,3,6-11,15-16H2,1-2H3/t2*22-;4*20-/m000000/s1.

What are the key properties of bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide);bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide)?

bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide);bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide) has a molecular weight of 3516.44 g/mol, XLogP of 26.69, 44 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide);bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide) is sourced from PubChem (CID 159933045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).