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

C17H18F3N7S — CID 53354733

IUPAC1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazol-3-yl]piperidin-4-amine
SMILESCc1nsc(N2CCC(Nc3ncn(Cc4cc(F)c(F)c(F)c4)n3)CC2)n1
InChIInChI=1S/C17H18F3N7S/c1-10-22-17(28-25-10)26-4-2-12(3-5-26)23-16-21-9-27(24-16)8-11-6-13(18)15(20)14(19)7-11/h6-7,9,12H,2-5,8H2,1H3,(H,23,24)
InChIKeyHPYGFRQRVBVVJV-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.98
Rot. Bonds5

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

1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazol-3-yl]piperidin-4-amine (PubChem CID 53354733) has the molecular formula C17H18F3N7S and a molecular weight of 409.44 g/mol. Its IUPAC name is 1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazol-3-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazol-3-yl]piperidin-4-amine
PubChem CID53354733
Molecular FormulaC17H18F3N7S
Molecular Weight409.44 g/mol
Exact Mass409.13
IUPAC Name1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazol-3-yl]piperidin-4-amine
SMILESCc1nsc(N2CCC(Nc3ncn(Cc4cc(F)c(F)c(F)c4)n3)CC2)n1
InChIInChI=1S/C17H18F3N7S/c1-10-22-17(28-25-10)26-4-2-12(3-5-26)23-16-21-9-27(24-16)8-11-6-13(18)15(20)14(19)7-11/h6-7,9,12H,2-5,8H2,1H3,(H,23,24)
InChIKeyHPYGFRQRVBVVJV-UHFFFAOYSA-N
XLogP2.98
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.98
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 1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazol-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]-1,2,4-triazol-3-yl]piperidin-4-amine (CID 53354733) is 1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazol-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]-1,2,4-triazol-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]-1,2,4-triazol-3-yl]piperidin-4-amine is Cc1nsc(N2CCC(Nc3ncn(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]-1,2,4-triazol-3-yl]piperidin-4-amine?
The InChIKey is HPYGFRQRVBVVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7S/c1-10-22-17(28-25-10)26-4-2-12(3-5-26)23-16-21-9-27(24-16)8-11-6-13(18)15(20)14(19)7-11/h6-7,9,12H,2-5,8H2,1H3,(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]-1,2,4-triazol-3-yl]piperidin-4-amine?
1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazol-3-yl]piperidin-4-amine has a molecular weight of 409.44 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]-1,2,4-triazol-3-yl]piperidin-4-amine is sourced from PubChem (CID 53354733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).