1-N-pentyl-4-N-[4-(pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine

C21H23F3N4S — CID 58791725

IUPAC1-N-pentyl-4-N-[4-(pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCCCCCNc1ccc(Nc2nc(Cc3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C21H23F3N4S/c1-2-3-4-10-26-19-8-7-16(12-18(19)21(22,23)24)27-20-28-17(14-29-20)11-15-6-5-9-25-13-15/h5-9,12-14,26H,2-4,10-11H2,1H3,(H,27,28)
InChIKeyAQVYPISLHRKQGE-UHFFFAOYSA-N
MW420.50 g/mol
LogP6.49
Rot. Bonds9

About 1-N-pentyl-4-N-[4-(pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine

1-N-pentyl-4-N-[4-(pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 58791725) has the molecular formula C21H23F3N4S and a molecular weight of 420.50 g/mol. Its IUPAC name is 1-N-pentyl-4-N-[4-(pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-pentyl-4-N-[4-(pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID58791725
Molecular FormulaC21H23F3N4S
Molecular Weight420.50 g/mol
Exact Mass420.16
IUPAC Name1-N-pentyl-4-N-[4-(pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCCCCCNc1ccc(Nc2nc(Cc3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C21H23F3N4S/c1-2-3-4-10-26-19-8-7-16(12-18(19)21(22,23)24)27-20-28-17(14-29-20)11-15-6-5-9-25-13-15/h5-9,12-14,26H,2-4,10-11H2,1H3,(H,27,28)
InChIKeyAQVYPISLHRKQGE-UHFFFAOYSA-N
XLogP6.49
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.50
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-N-methyl-1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 58791923
2-fluoro-N-[4-methyl-3-[[4-(pyridin-3-ylmethyl)-1,3-thiazol-2-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 142937226
N-[4-octan-2-yloxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791822
N-[4-oct-1-ynyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791342
4-benzyl-N-(4-heptylphenyl)-1,3-thiazol-2-amine
CID 58791246
4-(2,2-dimethylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-amine
CID 23988926
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791500
4-methyl-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)aniline
CID 54943459
N-propyl-6-(pyridin-3-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106769802
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine
CID 58791233
1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 54935380
1-N-hexyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 14793681

Frequently Asked Questions

What is the IUPAC name of 1-N-pentyl-4-N-[4-(pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-pentyl-4-N-[4-(pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine (CID 58791725) is 1-N-pentyl-4-N-[4-(pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-pentyl-4-N-[4-(pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-pentyl-4-N-[4-(pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine is CCCCCNc1ccc(Nc2nc(Cc3cccnc3)cs2)cc1C(F)(F)F.
What is the InChIKey of 1-N-pentyl-4-N-[4-(pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is AQVYPISLHRKQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4S/c1-2-3-4-10-26-19-8-7-16(12-18(19)21(22,23)24)27-20-28-17(14-29-20)11-15-6-5-9-25-13-15/h5-9,12-14,26H,2-4,10-11H2,1H3,(H,27,28).
What are the key properties of 1-N-pentyl-4-N-[4-(pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine?
1-N-pentyl-4-N-[4-(pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 420.50 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-pentyl-4-N-[4-(pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 58791725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).