N,N'-bis[(4-methylphenyl)methyl]-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diamine;2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate

C107H121F9N8O6S3 — CID 158822250

About N,N'-bis[(4-methylphenyl)methyl]-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diamine;2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate

N,N'-bis[(4-methylphenyl)methyl]-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diamine;2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate (PubChem CID 158822250) has the molecular formula C107H121F9N8O6S3 and a molecular weight of 1882.38 g/mol. Its IUPAC name is N,N'-bis[(4-methylphenyl)methyl]-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diamine;2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate.

Molecular Properties

• Compound Name: N,N'-bis[(4-methylphenyl)methyl]-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diamine;2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate
• PubChem CID: 158822250
• Molecular Formula: C107H121F9N8O6S3
• Molecular Weight: 1882.38 g/mol
• Exact Mass: 1880.84
• IUPAC Name: N,N'-bis[(4-methylphenyl)methyl]-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diamine;2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate
• SMILES: CSc1ccc(CN(Cc2ccc(OC=O)cc2)Cc2cc(C)cc(C(F)(F)F)c2)cc1.Cc1ccc(CNCCCN(Cc2cc(C)cc(C(F)(F)F)c2)c2ccc(SCOC=O)cc2)cc1.Cc1ccc(CNCCCN(Cc2ccc(C(C)C(=O)O)cc2)Cc2cc(C)cc(C(F)(F)F)c2)cc1.Cc1ccc(CNCCCN(Cc2ccc(C)cc2)Cc2csc(C)n2)cc1
• InChI: InChI=1S/C30H35F3N2O2.C28H31F3N2O2S.C25H24F3NO2S.C24H31N3S/c1-21-5-7-24(8-6-21)18-34-13-4-14-35(19-25-9-11-27(12-10-25)23(3)29(36)37)20-26-15-22(2)16-28(17-26)30(31,32)33;1-21-4-6-23(7-5-21)17-32-12-3-13-33(26-8-10-27(11-9-26)36-20-35-19-34)18-24-14-22(2)15-25(16-24)28(29,30)31;1-18-11-21(13-22(12-18)25(26,27)28)16-29(15-20-5-9-24(32-2)10-6-20)14-19-3-7-23(8-4-19)31-17-30;1-19-5-9-22(10-6-19)15-25-13-4-14-27(17-24-18-28-21(3)26-24)16-23-11-7-20(2)8-12-23/h5-12,15-17,23,34H,4,13-14,18-20H2,1-3H3,(H,36,37);4-11,14-16,19,32H,3,12-13,17-18,20H2,1-2H3;3-13,17H,14-16H2,1-2H3;5-12,18,25H,4,13-17H2,1-3H3
• InChIKey: IWACNWAFBNNKOW-UHFFFAOYSA-N
• XLogP: 25.15
• TPSA: 151.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 44
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1882.38
LogP ≤ 5	25.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(4-methylphenyl)methyl]-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diamine;2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate?

The IUPAC name of N,N'-bis[(4-methylphenyl)methyl]-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diamine;2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate (CID 158822250) is N,N'-bis[(4-methylphenyl)methyl]-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diamine;2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate.

What is the SMILES notation for N,N'-bis[(4-methylphenyl)methyl]-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diamine;2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate?

The canonical SMILES for N,N'-bis[(4-methylphenyl)methyl]-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diamine;2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate is CSc1ccc(CN(Cc2ccc(OC=O)cc2)Cc2cc(C)cc(C(F)(F)F)c2)cc1.Cc1ccc(CNCCCN(Cc2cc(C)cc(C(F)(F)F)c2)c2ccc(SCOC=O)cc2)cc1.Cc1ccc(CNCCCN(Cc2ccc(C(C)C(=O)O)cc2)Cc2cc(C)cc(C(F)(F)F)c2)cc1.Cc1ccc(CNCCCN(Cc2ccc(C)cc2)Cc2csc(C)n2)cc1.

What is the InChIKey of N,N'-bis[(4-methylphenyl)methyl]-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diamine;2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate?

The InChIKey is IWACNWAFBNNKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N2O2.C28H31F3N2O2S.C25H24F3NO2S.C24H31N3S/c1-21-5-7-24(8-6-21)18-34-13-4-14-35(19-25-9-11-27(12-10-25)23(3)29(36)37)20-26-15-22(2)16-28(17-26)30(31,32)33;1-21-4-6-23(7-5-21)17-32-12-3-13-33(26-8-10-27(11-9-26)36-20-35-19-34)18-24-14-22(2)15-25(16-24)28(29,30)31;1-18-11-21(13-22(12-18)25(26,27)28)16-29(15-20-5-9-24(32-2)10-6-20)14-19-3-7-23(8-4-19)31-17-30;1-19-5-9-22(10-6-19)15-25-13-4-14-27(17-24-18-28-21(3)26-24)16-23-11-7-20(2)8-12-23/h5-12,15-17,23,34H,4,13-14,18-20H2,1-3H3,(H,36,37);4-11,14-16,19,32H,3,12-13,17-18,20H2,1-2H3;3-13,17H,14-16H2,1-2H3;5-12,18,25H,4,13-17H2,1-3H3.

What are the key properties of N,N'-bis[(4-methylphenyl)methyl]-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diamine;2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate?

N,N'-bis[(4-methylphenyl)methyl]-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diamine;2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate has a molecular weight of 1882.38 g/mol, XLogP of 25.15, 44 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[(4-methylphenyl)methyl]-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diamine;2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate is sourced from PubChem (CID 158822250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).