N-benzyl-3-[3-[3-[2-(benzylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-3-ium-2-amine

C44H34F3N6S2+ — CID 123304768

IUPACN-benzyl-3-[3-[3-[2-(benzylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-3-ium-2-amine
SMILESCc1c(-c2ncccc2-c2cnc(NCc3ccccc3)s2)cccc1-[n+]1cc(-c2cccnc2-c2ccccc2C(F)(F)F)sc1NCc1ccccc1
InChIInChI=1S/C44H33F3N6S2/c1-29-32(40-34(19-11-23-48-40)38-27-51-42(54-38)50-25-30-13-4-2-5-14-30)18-10-22-37(29)53-28-39(55-43(53)52-26-31-15-6-3-7-16-31)35-20-12-24-49-41(35)33-17-8-9-21-36(33)44(45,46)47/h2-24,27-28H,25-26H2,1H3,(H,50,51)/p+1
InChIKeyQOTBROBBEBCDTQ-UHFFFAOYSA-O
MW767.93 g/mol
LogP11.49
Rot. Bonds11

About N-benzyl-3-[3-[3-[2-(benzylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-3-ium-2-amine

N-benzyl-3-[3-[3-[2-(benzylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-3-ium-2-amine (PubChem CID 123304768) has the molecular formula C44H34F3N6S2+ and a molecular weight of 767.93 g/mol. Its IUPAC name is N-benzyl-3-[3-[3-[2-(benzylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-3-ium-2-amine.

Molecular Properties

Compound NameN-benzyl-3-[3-[3-[2-(benzylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-3-ium-2-amine
PubChem CID123304768
Molecular FormulaC44H34F3N6S2+
Molecular Weight767.93 g/mol
Exact Mass767.22
IUPAC NameN-benzyl-3-[3-[3-[2-(benzylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-3-ium-2-amine
SMILESCc1c(-c2ncccc2-c2cnc(NCc3ccccc3)s2)cccc1-[n+]1cc(-c2cccnc2-c2ccccc2C(F)(F)F)sc1NCc1ccccc1
InChIInChI=1S/C44H33F3N6S2/c1-29-32(40-34(19-11-23-48-40)38-27-51-42(54-38)50-25-30-13-4-2-5-14-30)18-10-22-37(29)53-28-39(55-43(53)52-26-31-15-6-3-7-16-31)35-20-12-24-49-41(35)33-17-8-9-21-36(33)44(45,46)47/h2-24,27-28H,25-26H2,1H3,(H,50,51)/p+1
InChIKeyQOTBROBBEBCDTQ-UHFFFAOYSA-O
XLogP11.49
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.93
LogP ≤ 511.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-benzyl-3-[3-[3-[2-(benzylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-3-ium-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[3-[3-[2-(benzylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-3-ium-2-amine?
The IUPAC name of N-benzyl-3-[3-[3-[2-(benzylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-3-ium-2-amine (CID 123304768) is N-benzyl-3-[3-[3-[2-(benzylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-3-ium-2-amine.
What is the SMILES notation for N-benzyl-3-[3-[3-[2-(benzylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-3-ium-2-amine?
The canonical SMILES for N-benzyl-3-[3-[3-[2-(benzylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-3-ium-2-amine is Cc1c(-c2ncccc2-c2cnc(NCc3ccccc3)s2)cccc1-[n+]1cc(-c2cccnc2-c2ccccc2C(F)(F)F)sc1NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[3-[3-[2-(benzylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-3-ium-2-amine?
The InChIKey is QOTBROBBEBCDTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H33F3N6S2/c1-29-32(40-34(19-11-23-48-40)38-27-51-42(54-38)50-25-30-13-4-2-5-14-30)18-10-22-37(29)53-28-39(55-43(53)52-26-31-15-6-3-7-16-31)35-20-12-24-49-41(35)33-17-8-9-21-36(33)44(45,46)47/h2-24,27-28H,25-26H2,1H3,(H,50,51)/p+1.
What are the key properties of N-benzyl-3-[3-[3-[2-(benzylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-3-ium-2-amine?
N-benzyl-3-[3-[3-[2-(benzylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-3-ium-2-amine has a molecular weight of 767.93 g/mol, XLogP of 11.49, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[3-[3-[2-(benzylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-3-ium-2-amine is sourced from PubChem (CID 123304768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).