N-benzyl-5-[2-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-2-amine;N-benzyl-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-2-amine;ethane

C46H41F3N6S2 — CID 144794185

IUPACN-benzyl-5-[2-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-2-amine;N-benzyl-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-2-amine;ethane
SMILESCC.Cc1ccccc1-c1ncccc1-c1cnc(NCc2ccccc2)s1.FC(F)(F)c1ccccc1-c1ncccc1-c1cnc(NCc2ccccc2)s1
InChIInChI=1S/C22H16F3N3S.C22H19N3S.C2H6/c23-22(24,25)18-11-5-4-9-16(18)20-17(10-6-12-26-20)19-14-28-21(29-19)27-13-15-7-2-1-3-8-15;1-16-8-5-6-11-18(16)21-19(12-7-13-23-21)20-15-25-22(26-20)24-14-17-9-3-2-4-10-17;1-2/h1-12,14H,13H2,(H,27,28);2-13,15H,14H2,1H3,(H,24,25);1-2H3
InChIKeyVUCWOYJHWHCOQM-UHFFFAOYSA-N
MW799.00 g/mol
LogP13.32
Rot. Bonds10

About N-benzyl-5-[2-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-2-amine;N-benzyl-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-2-amine;ethane

N-benzyl-5-[2-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-2-amine;N-benzyl-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-2-amine;ethane (PubChem CID 144794185) has the molecular formula C46H41F3N6S2 and a molecular weight of 799.00 g/mol. Its IUPAC name is N-benzyl-5-[2-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-2-amine;N-benzyl-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-2-amine;ethane.

Molecular Properties

Compound NameN-benzyl-5-[2-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-2-amine;N-benzyl-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-2-amine;ethane
PubChem CID144794185
Molecular FormulaC46H41F3N6S2
Molecular Weight799.00 g/mol
Exact Mass798.28
IUPAC NameN-benzyl-5-[2-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-2-amine;N-benzyl-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-2-amine;ethane
SMILESCC.Cc1ccccc1-c1ncccc1-c1cnc(NCc2ccccc2)s1.FC(F)(F)c1ccccc1-c1ncccc1-c1cnc(NCc2ccccc2)s1
InChIInChI=1S/C22H16F3N3S.C22H19N3S.C2H6/c23-22(24,25)18-11-5-4-9-16(18)20-17(10-6-12-26-20)19-14-28-21(29-19)27-13-15-7-2-1-3-8-15;1-16-8-5-6-11-18(16)21-19(12-7-13-23-21)20-15-25-22(26-20)24-14-17-9-3-2-4-10-17;1-2/h1-12,14H,13H2,(H,27,28);2-13,15H,14H2,1H3,(H,24,25);1-2H3
InChIKeyVUCWOYJHWHCOQM-UHFFFAOYSA-N
XLogP13.32
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.00
LogP ≤ 513.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[2-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-2-amine;N-benzyl-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-2-amine;ethane?
The IUPAC name of N-benzyl-5-[2-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-2-amine;N-benzyl-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-2-amine;ethane (CID 144794185) is N-benzyl-5-[2-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-2-amine;N-benzyl-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-2-amine;ethane.
What is the SMILES notation for N-benzyl-5-[2-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-2-amine;N-benzyl-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-2-amine;ethane?
The canonical SMILES for N-benzyl-5-[2-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-2-amine;N-benzyl-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-2-amine;ethane is CC.Cc1ccccc1-c1ncccc1-c1cnc(NCc2ccccc2)s1.FC(F)(F)c1ccccc1-c1ncccc1-c1cnc(NCc2ccccc2)s1.
What is the InChIKey of N-benzyl-5-[2-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-2-amine;N-benzyl-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-2-amine;ethane?
The InChIKey is VUCWOYJHWHCOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3S.C22H19N3S.C2H6/c23-22(24,25)18-11-5-4-9-16(18)20-17(10-6-12-26-20)19-14-28-21(29-19)27-13-15-7-2-1-3-8-15;1-16-8-5-6-11-18(16)21-19(12-7-13-23-21)20-15-25-22(26-20)24-14-17-9-3-2-4-10-17;1-2/h1-12,14H,13H2,(H,27,28);2-13,15H,14H2,1H3,(H,24,25);1-2H3.
What are the key properties of N-benzyl-5-[2-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-2-amine;N-benzyl-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-2-amine;ethane?
N-benzyl-5-[2-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-2-amine;N-benzyl-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-2-amine;ethane has a molecular weight of 799.00 g/mol, XLogP of 13.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[2-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-2-amine;N-benzyl-5-[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-thiazol-2-amine;ethane is sourced from PubChem (CID 144794185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).