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

C17H20FN7S — CID 53354731

IUPACN-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine
SMILESCc1nsc(N2CCC(Nc3ncn(Cc4ccc(F)cc4)n3)CC2)n1
InChIInChI=1S/C17H20FN7S/c1-12-20-17(26-23-12)24-8-6-15(7-9-24)21-16-19-11-25(22-16)10-13-2-4-14(18)5-3-13/h2-5,11,15H,6-10H2,1H3,(H,21,22)
InChIKeyXYBHQUBNFRICNY-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.71
Rot. Bonds5

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

N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine (PubChem CID 53354731) has the molecular formula C17H20FN7S and a molecular weight of 373.46 g/mol. Its IUPAC name is N-[1-[(4-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-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine
PubChem CID53354731
Molecular FormulaC17H20FN7S
Molecular Weight373.46 g/mol
Exact Mass373.15
IUPAC NameN-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine
SMILESCc1nsc(N2CCC(Nc3ncn(Cc4ccc(F)cc4)n3)CC2)n1
InChIInChI=1S/C17H20FN7S/c1-12-20-17(26-23-12)24-8-6-15(7-9-24)21-16-19-11-25(22-16)10-13-2-4-14(18)5-3-13/h2-5,11,15H,6-10H2,1H3,(H,21,22)
InChIKeyXYBHQUBNFRICNY-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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Related Compounds

N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine
CID 72894851
N-benzyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine
CID 122154059
[1-(3,4,5-Trifluoro-benzyl)-1H-pyrazol-3-yl]-[1-(3-methyl-[1,2,4]thiadiazol-5-yl)-piperidin-4-yl]-amine
CID 53353238
[1-(3-Fluoro-benzyl)-1H-pyrazol-3-yl]-[1-(3-methyl-[1,2,4]thiadiazol-5-yl)-piperidin-4-yl]-amine
CID 53353239
8-(3,4-difluorophenyl)-N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 53354017
[8-(3,4-Difluoro-phenyl)-6-fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-[1-(3-methyl-[1,2,4]thiadiazol-5-yl)-piperidin-4-yl]-amine
CID 53354117
N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 53354322
[8-(4-Fluoro-phenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-[1-(3-methyl-[1,2,4]thiadiazol-5-yl)-piperidin-4-yl]-amine
CID 53354527
[1-(3-Fluoro-benzyl)-1H-[1,2,4]triazol-3-yl]-[1-(3-methyl-[1,2,4]thiadiazol-5-yl)-piperidin-4-yl]-amine
CID 53354638
[1-(3-Methyl-[1,2,4]thiadiazol-5-yl)-piperidin-4-yl]-[1-(3-trifluoromethyl-benzyl)-1H-[1,2,4]triazol-3-yl]-amine
CID 53354730
[1-(3-Methyl-[1,2,4]thiadiazol-5-yl)-piperidin-4-yl]-[1-(3,4,5-trifluoro-benzyl)-1H-[1,2,4]triazol-3-yl]-amine
CID 53354733
[5-(4-Fluoro-phenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-[1-(3-methyl-[1,2,4]thiadiazol-5-yl)-piperidin-4-yl]-amine
CID 58397850

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-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-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine (CID 53354731) is N-[1-[(4-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-[(4-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-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine is Cc1nsc(N2CCC(Nc3ncn(Cc4ccc(F)cc4)n3)CC2)n1.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine?
The InChIKey is XYBHQUBNFRICNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN7S/c1-12-20-17(26-23-12)24-8-6-15(7-9-24)21-16-19-11-25(22-16)10-13-2-4-14(18)5-3-13/h2-5,11,15H,6-10H2,1H3,(H,21,22).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine?
N-[1-[(4-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-[(4-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 53354731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).