N-[3-methyl-5-methylidene-1-(3-methyl-1,2-thiazol-5-yl)piperidin-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C20H23F3N6OS — CID 129232862

IUPACN-[3-methyl-5-methylidene-1-(3-methyl-1,2-thiazol-5-yl)piperidin-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESC=C1CN(c2cc(C)ns2)CC(C)C1Nc1nc2c(OC(C)C(F)(F)F)cccn2n1
InChIInChI=1S/C20H23F3N6OS/c1-11-9-28(16-8-13(3)27-31-16)10-12(2)17(11)24-19-25-18-15(6-5-7-29(18)26-19)30-14(4)20(21,22)23/h5-8,12,14,17H,1,9-10H2,2-4H3,(H,24,26)
InChIKeyDDGQCDOTBDDYKI-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.32
Rot. Bonds5

About N-[3-methyl-5-methylidene-1-(3-methyl-1,2-thiazol-5-yl)piperidin-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

N-[3-methyl-5-methylidene-1-(3-methyl-1,2-thiazol-5-yl)piperidin-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 129232862) has the molecular formula C20H23F3N6OS and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[3-methyl-5-methylidene-1-(3-methyl-1,2-thiazol-5-yl)piperidin-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[3-methyl-5-methylidene-1-(3-methyl-1,2-thiazol-5-yl)piperidin-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID129232862
Molecular FormulaC20H23F3N6OS
Molecular Weight452.51 g/mol
Exact Mass452.16
IUPAC NameN-[3-methyl-5-methylidene-1-(3-methyl-1,2-thiazol-5-yl)piperidin-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESC=C1CN(c2cc(C)ns2)CC(C)C1Nc1nc2c(OC(C)C(F)(F)F)cccn2n1
InChIInChI=1S/C20H23F3N6OS/c1-11-9-28(16-8-13(3)27-31-16)10-12(2)17(11)24-19-25-18-15(6-5-7-29(18)26-19)30-14(4)20(21,22)23/h5-8,12,14,17H,1,9-10H2,2-4H3,(H,24,26)
InChIKeyDDGQCDOTBDDYKI-UHFFFAOYSA-N
XLogP4.32
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-5-methylidene-1-(3-methyl-1,2-thiazol-5-yl)piperidin-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of N-[3-methyl-5-methylidene-1-(3-methyl-1,2-thiazol-5-yl)piperidin-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 129232862) is N-[3-methyl-5-methylidene-1-(3-methyl-1,2-thiazol-5-yl)piperidin-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for N-[3-methyl-5-methylidene-1-(3-methyl-1,2-thiazol-5-yl)piperidin-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for N-[3-methyl-5-methylidene-1-(3-methyl-1,2-thiazol-5-yl)piperidin-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is C=C1CN(c2cc(C)ns2)CC(C)C1Nc1nc2c(OC(C)C(F)(F)F)cccn2n1.
What is the InChIKey of N-[3-methyl-5-methylidene-1-(3-methyl-1,2-thiazol-5-yl)piperidin-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is DDGQCDOTBDDYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6OS/c1-11-9-28(16-8-13(3)27-31-16)10-12(2)17(11)24-19-25-18-15(6-5-7-29(18)26-19)30-14(4)20(21,22)23/h5-8,12,14,17H,1,9-10H2,2-4H3,(H,24,26).
What are the key properties of N-[3-methyl-5-methylidene-1-(3-methyl-1,2-thiazol-5-yl)piperidin-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
N-[3-methyl-5-methylidene-1-(3-methyl-1,2-thiazol-5-yl)piperidin-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 452.51 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-5-methylidene-1-(3-methyl-1,2-thiazol-5-yl)piperidin-4-yl]-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 129232862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).