N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C20H22F3N7S — CID 53354322

IUPACN-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1nsc(N2CCC(Nc3nc4n(n3)CCCC4c3ccc(F)c(F)c3F)CC2)n1
InChIInChI=1S/C20H22F3N7S/c1-11-24-20(31-28-11)29-9-6-12(7-10-29)25-19-26-18-14(3-2-8-30(18)27-19)13-4-5-15(21)17(23)16(13)22/h4-5,12,14H,2-3,6-10H2,1H3,(H,25,27)
InChIKeyNPRGJLVGVRRJIX-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.86
Rot. Bonds4

About N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine

N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 53354322) has the molecular formula C20H22F3N7S and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID53354322
Molecular FormulaC20H22F3N7S
Molecular Weight449.51 g/mol
Exact Mass449.16
IUPAC NameN-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1nsc(N2CCC(Nc3nc4n(n3)CCCC4c3ccc(F)c(F)c3F)CC2)n1
InChIInChI=1S/C20H22F3N7S/c1-11-24-20(31-28-11)29-9-6-12(7-10-29)25-19-26-18-14(3-2-8-30(18)27-19)13-4-5-15(21)17(23)16(13)22/h4-5,12,14H,2-3,6-10H2,1H3,(H,25,27)
InChIKeyNPRGJLVGVRRJIX-UHFFFAOYSA-N
XLogP3.86
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 53354322) is N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Cc1nsc(N2CCC(Nc3nc4n(n3)CCCC4c3ccc(F)c(F)c3F)CC2)n1.
What is the InChIKey of N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is NPRGJLVGVRRJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7S/c1-11-24-20(31-28-11)29-9-6-12(7-10-29)25-19-26-18-14(3-2-8-30(18)27-19)13-4-5-15(21)17(23)16(13)22/h4-5,12,14H,2-3,6-10H2,1H3,(H,25,27).
What are the key properties of N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 449.51 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 53354322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).