7-N-[(4-methylphenyl)methyl]-3-N-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[4,5-b]pyridine-3,7-diamine

C21H17F3N4S — CID 123773503

IUPAC7-N-[(4-methylphenyl)methyl]-3-N-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[4,5-b]pyridine-3,7-diamine
SMILESCc1ccc(CNc2ccnc3c(Nc4ccc(C(F)(F)F)cc4)nsc23)cc1
InChIInChI=1S/C21H17F3N4S/c1-13-2-4-14(5-3-13)12-26-17-10-11-25-18-19(17)29-28-20(18)27-16-8-6-15(7-9-16)21(22,23)24/h2-11H,12H2,1H3,(H,25,26)(H,27,28)
InChIKeyXKKDDTQWOXBFOJ-UHFFFAOYSA-N
MW414.46 g/mol
LogP6.37
Rot. Bonds5

About 7-N-[(4-methylphenyl)methyl]-3-N-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[4,5-b]pyridine-3,7-diamine

7-N-[(4-methylphenyl)methyl]-3-N-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[4,5-b]pyridine-3,7-diamine (PubChem CID 123773503) has the molecular formula C21H17F3N4S and a molecular weight of 414.46 g/mol. Its IUPAC name is 7-N-[(4-methylphenyl)methyl]-3-N-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[4,5-b]pyridine-3,7-diamine.

Molecular Properties

Compound Name7-N-[(4-methylphenyl)methyl]-3-N-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[4,5-b]pyridine-3,7-diamine
PubChem CID123773503
Molecular FormulaC21H17F3N4S
Molecular Weight414.46 g/mol
Exact Mass414.11
IUPAC Name7-N-[(4-methylphenyl)methyl]-3-N-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[4,5-b]pyridine-3,7-diamine
SMILESCc1ccc(CNc2ccnc3c(Nc4ccc(C(F)(F)F)cc4)nsc23)cc1
InChIInChI=1S/C21H17F3N4S/c1-13-2-4-14(5-3-13)12-26-17-10-11-25-18-19(17)29-28-20(18)27-16-8-6-15(7-9-16)21(22,23)24/h2-11H,12H2,1H3,(H,25,26)(H,27,28)
InChIKeyXKKDDTQWOXBFOJ-UHFFFAOYSA-N
XLogP6.37
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(4-methylphenyl)methyl]-3-N-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[4,5-b]pyridine-3,7-diamine?
The IUPAC name of 7-N-[(4-methylphenyl)methyl]-3-N-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[4,5-b]pyridine-3,7-diamine (CID 123773503) is 7-N-[(4-methylphenyl)methyl]-3-N-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[4,5-b]pyridine-3,7-diamine.
What is the SMILES notation for 7-N-[(4-methylphenyl)methyl]-3-N-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[4,5-b]pyridine-3,7-diamine?
The canonical SMILES for 7-N-[(4-methylphenyl)methyl]-3-N-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[4,5-b]pyridine-3,7-diamine is Cc1ccc(CNc2ccnc3c(Nc4ccc(C(F)(F)F)cc4)nsc23)cc1.
What is the InChIKey of 7-N-[(4-methylphenyl)methyl]-3-N-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[4,5-b]pyridine-3,7-diamine?
The InChIKey is XKKDDTQWOXBFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4S/c1-13-2-4-14(5-3-13)12-26-17-10-11-25-18-19(17)29-28-20(18)27-16-8-6-15(7-9-16)21(22,23)24/h2-11H,12H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 7-N-[(4-methylphenyl)methyl]-3-N-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[4,5-b]pyridine-3,7-diamine?
7-N-[(4-methylphenyl)methyl]-3-N-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[4,5-b]pyridine-3,7-diamine has a molecular weight of 414.46 g/mol, XLogP of 6.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(4-methylphenyl)methyl]-3-N-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[4,5-b]pyridine-3,7-diamine is sourced from PubChem (CID 123773503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).