1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-3-yl]piperidin-4-amine

C18H19F3N6S — CID 53353238

IUPAC1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-3-yl]piperidin-4-amine
SMILESCc1nsc(N2CCC(Nc3ccn(Cc4cc(F)c(F)c(F)c4)n3)CC2)n1
InChIInChI=1S/C18H19F3N6S/c1-11-22-18(28-25-11)26-5-2-13(3-6-26)23-16-4-7-27(24-16)10-12-8-14(19)17(21)15(20)9-12/h4,7-9,13H,2-3,5-6,10H2,1H3,(H,23,24)
InChIKeySHXMLOWRFIRPGK-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.59
Rot. Bonds5

About 1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-3-yl]piperidin-4-amine

1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-3-yl]piperidin-4-amine (PubChem CID 53353238) has the molecular formula C18H19F3N6S and a molecular weight of 408.45 g/mol. Its IUPAC name is 1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-3-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-3-yl]piperidin-4-amine
PubChem CID53353238
Molecular FormulaC18H19F3N6S
Molecular Weight408.45 g/mol
Exact Mass408.13
IUPAC Name1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-3-yl]piperidin-4-amine
SMILESCc1nsc(N2CCC(Nc3ccn(Cc4cc(F)c(F)c(F)c4)n3)CC2)n1
InChIInChI=1S/C18H19F3N6S/c1-11-22-18(28-25-11)26-5-2-13(3-6-26)23-16-4-7-27(24-16)10-12-8-14(19)17(21)15(20)9-12/h4,7-9,13H,2-3,5-6,10H2,1H3,(H,23,24)
InChIKeySHXMLOWRFIRPGK-UHFFFAOYSA-N
XLogP3.59
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-3-yl]piperidin-4-amine?
The IUPAC name of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-3-yl]piperidin-4-amine (CID 53353238) is 1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-3-yl]piperidin-4-amine.
What is the SMILES notation for 1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-3-yl]piperidin-4-amine?
The canonical SMILES for 1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-3-yl]piperidin-4-amine is Cc1nsc(N2CCC(Nc3ccn(Cc4cc(F)c(F)c(F)c4)n3)CC2)n1.
What is the InChIKey of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-3-yl]piperidin-4-amine?
The InChIKey is SHXMLOWRFIRPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6S/c1-11-22-18(28-25-11)26-5-2-13(3-6-26)23-16-4-7-27(24-16)10-12-8-14(19)17(21)15(20)9-12/h4,7-9,13H,2-3,5-6,10H2,1H3,(H,23,24).
What are the key properties of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-3-yl]piperidin-4-amine?
1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-3-yl]piperidin-4-amine has a molecular weight of 408.45 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-3-yl]piperidin-4-amine is sourced from PubChem (CID 53353238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).