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

C17H19Cl2N7S — CID 67343081

IUPACN-[1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine
SMILESCc1nsc(N2CCC(Nc3nc(C)n(-c4ccc(Cl)cc4Cl)n3)CC2)n1
InChIInChI=1S/C17H19Cl2N7S/c1-10-20-17(27-24-10)25-7-5-13(6-8-25)22-16-21-11(2)26(23-16)15-4-3-12(18)9-14(15)19/h3-4,9,13H,5-8H2,1-2H3,(H,22,23)
InChIKeyZKCISBOHWOXACS-UHFFFAOYSA-N
MW424.36 g/mol
LogP4.12
Rot. Bonds4

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

N-[1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine (PubChem CID 67343081) has the molecular formula C17H19Cl2N7S and a molecular weight of 424.36 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine
PubChem CID67343081
Molecular FormulaC17H19Cl2N7S
Molecular Weight424.36 g/mol
Exact Mass423.08
IUPAC NameN-[1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine
SMILESCc1nsc(N2CCC(Nc3nc(C)n(-c4ccc(Cl)cc4Cl)n3)CC2)n1
InChIInChI=1S/C17H19Cl2N7S/c1-10-20-17(27-24-10)25-7-5-13(6-8-25)22-16-21-11(2)26(23-16)15-4-3-12(18)9-14(15)19/h3-4,9,13H,5-8H2,1-2H3,(H,22,23)
InChIKeyZKCISBOHWOXACS-UHFFFAOYSA-N
XLogP4.12
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)-5-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-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine (CID 67343081) is N-[1-(2,4-dichlorophenyl)-5-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-(2,4-dichlorophenyl)-5-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-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine is Cc1nsc(N2CCC(Nc3nc(C)n(-c4ccc(Cl)cc4Cl)n3)CC2)n1.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine?
The InChIKey is ZKCISBOHWOXACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N7S/c1-10-20-17(27-24-10)25-7-5-13(6-8-25)22-16-21-11(2)26(23-16)15-4-3-12(18)9-14(15)19/h3-4,9,13H,5-8H2,1-2H3,(H,22,23).
What are the key properties of N-[1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine?
N-[1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine has a molecular weight of 424.36 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine is sourced from PubChem (CID 67343081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).