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

C18H23N7S — CID 164639720

IUPACN,N-dimethyl-3-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCN(C)c1nc(CN2CCC[C@H](c3nc(-c4ccccc4)n[nH]3)C2)ns1
InChIInChI=1S/C18H23N7S/c1-24(2)18-19-15(23-26-18)12-25-10-6-9-14(11-25)17-20-16(21-22-17)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3,(H,20,21,22)/t14-/m0/s1
InChIKeyHPANVVSIHXFFEJ-AWEZNQCLSA-N
MW369.50 g/mol
LogP2.77
Rot. Bonds5

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

N,N-dimethyl-3-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 164639720) has the molecular formula C18H23N7S and a molecular weight of 369.50 g/mol. Its IUPAC name is N,N-dimethyl-3-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2,4-thiadiazol-5-amine
PubChem CID164639720
Molecular FormulaC18H23N7S
Molecular Weight369.50 g/mol
Exact Mass369.17
IUPAC NameN,N-dimethyl-3-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCN(C)c1nc(CN2CCC[C@H](c3nc(-c4ccccc4)n[nH]3)C2)ns1
InChIInChI=1S/C18H23N7S/c1-24(2)18-19-15(23-26-18)12-25-10-6-9-14(11-25)17-20-16(21-22-17)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3,(H,20,21,22)/t14-/m0/s1
InChIKeyHPANVVSIHXFFEJ-AWEZNQCLSA-N
XLogP2.77
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of N,N-dimethyl-3-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2,4-thiadiazol-5-amine (CID 164639720) is N,N-dimethyl-3-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N,N-dimethyl-3-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N,N-dimethyl-3-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2,4-thiadiazol-5-amine is CN(C)c1nc(CN2CCC[C@H](c3nc(-c4ccccc4)n[nH]3)C2)ns1.
What is the InChIKey of N,N-dimethyl-3-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is HPANVVSIHXFFEJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N7S/c1-24(2)18-19-15(23-26-18)12-25-10-6-9-14(11-25)17-20-16(21-22-17)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3,(H,20,21,22)/t14-/m0/s1.
What are the key properties of N,N-dimethyl-3-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2,4-thiadiazol-5-amine?
N,N-dimethyl-3-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 369.50 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 164639720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).