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

C17H20FN7S — CID 53354638

IUPACN-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine
SMILESCc1nsc(N2CCC(Nc3ncn(Cc4cccc(F)c4)n3)CC2)n1
InChIInChI=1S/C17H20FN7S/c1-12-20-17(26-23-12)24-7-5-15(6-8-24)21-16-19-11-25(22-16)10-13-3-2-4-14(18)9-13/h2-4,9,11,15H,5-8,10H2,1H3,(H,21,22)
InChIKeyDAKJALWTOBUJMK-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.71
Rot. Bonds5

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

N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine (PubChem CID 53354638) has the molecular formula C17H20FN7S and a molecular weight of 373.46 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine
PubChem CID53354638
Molecular FormulaC17H20FN7S
Molecular Weight373.46 g/mol
Exact Mass373.15
IUPAC NameN-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine
SMILESCc1nsc(N2CCC(Nc3ncn(Cc4cccc(F)c4)n3)CC2)n1
InChIInChI=1S/C17H20FN7S/c1-12-20-17(26-23-12)24-7-5-15(6-8-24)21-16-19-11-25(22-16)10-13-3-2-4-14(18)9-13/h2-4,9,11,15H,5-8,10H2,1H3,(H,21,22)
InChIKeyDAKJALWTOBUJMK-UHFFFAOYSA-N
XLogP2.71
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine (CID 53354638) is N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine is Cc1nsc(N2CCC(Nc3ncn(Cc4cccc(F)c4)n3)CC2)n1.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine?
The InChIKey is DAKJALWTOBUJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN7S/c1-12-20-17(26-23-12)24-7-5-15(6-8-24)21-16-19-11-25(22-16)10-13-3-2-4-14(18)9-13/h2-4,9,11,15H,5-8,10H2,1H3,(H,21,22).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine?
N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine has a molecular weight of 373.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine is sourced from PubChem (CID 53354638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).