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

C18H30ClN7S — CID 86809066

IUPAC3-[[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine;hydrochloride
SMILESCN(C)c1nc(CN2CCCC(c3n[nH]c(C4CCCCC4)n3)C2)ns1.Cl
InChIInChI=1S/C18H29N7S.ClH/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;/h13-14H,3-12H2,1-2H3,(H,20,21,22);1H
InChIKeyGWSDHGZMFSMYRU-UHFFFAOYSA-N
MW412.01 g/mol
LogP3.57
Rot. Bonds5

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

3-[[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine;hydrochloride (PubChem CID 86809066) has the molecular formula C18H30ClN7S and a molecular weight of 412.01 g/mol. Its IUPAC name is 3-[[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine;hydrochloride.

Molecular Properties

Compound Name3-[[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine;hydrochloride
PubChem CID86809066
Molecular FormulaC18H30ClN7S
Molecular Weight412.01 g/mol
Exact Mass411.20
IUPAC Name3-[[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine;hydrochloride
SMILESCN(C)c1nc(CN2CCCC(c3n[nH]c(C4CCCCC4)n3)C2)ns1.Cl
InChIInChI=1S/C18H29N7S.ClH/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;/h13-14H,3-12H2,1-2H3,(H,20,21,22);1H
InChIKeyGWSDHGZMFSMYRU-UHFFFAOYSA-N
XLogP3.57
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.01
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine;hydrochloride?
The IUPAC name of 3-[[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine;hydrochloride (CID 86809066) is 3-[[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine;hydrochloride.
What is the SMILES notation for 3-[[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine;hydrochloride?
The canonical SMILES for 3-[[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine;hydrochloride is CN(C)c1nc(CN2CCCC(c3n[nH]c(C4CCCCC4)n3)C2)ns1.Cl.
What is the InChIKey of 3-[[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine;hydrochloride?
The InChIKey is GWSDHGZMFSMYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7S.ClH/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;/h13-14H,3-12H2,1-2H3,(H,20,21,22);1H.
What are the key properties of 3-[[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine;hydrochloride?
3-[[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine;hydrochloride has a molecular weight of 412.01 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine;hydrochloride is sourced from PubChem (CID 86809066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).