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

C18H20F3N7S — CID 53354730

IUPAC1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]piperidin-4-amine
SMILESCc1nsc(N2CCC(Nc3ncn(Cc4cccc(C(F)(F)F)c4)n3)CC2)n1
InChIInChI=1S/C18H20F3N7S/c1-12-23-17(29-26-12)27-7-5-15(6-8-27)24-16-22-11-28(25-16)10-13-3-2-4-14(9-13)18(19,20)21/h2-4,9,11,15H,5-8,10H2,1H3,(H,24,25)
InChIKeyYPWUCULJKIOFCE-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.59
Rot. Bonds5

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

1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]piperidin-4-amine (PubChem CID 53354730) has the molecular formula C18H20F3N7S and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]piperidin-4-amine
PubChem CID53354730
Molecular FormulaC18H20F3N7S
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Name1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]piperidin-4-amine
SMILESCc1nsc(N2CCC(Nc3ncn(Cc4cccc(C(F)(F)F)c4)n3)CC2)n1
InChIInChI=1S/C18H20F3N7S/c1-12-23-17(29-26-12)27-7-5-15(6-8-27)24-16-22-11-28(25-16)10-13-3-2-4-14(9-13)18(19,20)21/h2-4,9,11,15H,5-8,10H2,1H3,(H,24,25)
InChIKeyYPWUCULJKIOFCE-UHFFFAOYSA-N
XLogP3.59
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]piperidin-4-amine (CID 53354730) is 1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]piperidin-4-amine is Cc1nsc(N2CCC(Nc3ncn(Cc4cccc(C(F)(F)F)c4)n3)CC2)n1.
What is the InChIKey of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]piperidin-4-amine?
The InChIKey is YPWUCULJKIOFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7S/c1-12-23-17(29-26-12)27-7-5-15(6-8-27)24-16-22-11-28(25-16)10-13-3-2-4-14(9-13)18(19,20)21/h2-4,9,11,15H,5-8,10H2,1H3,(H,24,25).
What are the key properties of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]piperidin-4-amine?
1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]piperidin-4-amine has a molecular weight of 423.47 g/mol, XLogP of 3.59, 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-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]piperidin-4-amine is sourced from PubChem (CID 53354730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).