N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N,5-dimethyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride

C18H30Cl2N6OS — CID 119892918

IUPACN-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N,5-dimethyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
SMILESCCc1nc(C)c(C(C)N(C)C(=O)c2nnn(C3CCNCC3)c2C)s1.Cl.Cl
InChIInChI=1S/C18H28N6OS.2ClH/c1-6-15-20-11(2)17(26-15)13(4)23(5)18(25)16-12(3)24(22-21-16)14-7-9-19-10-8-14;;/h13-14,19H,6-10H2,1-5H3;2*1H
InChIKeyUJPKKKBSWMFGME-UHFFFAOYSA-N
MW449.45 g/mol
LogP3.52
Rot. Bonds5

About N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N,5-dimethyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride

N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N,5-dimethyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride (PubChem CID 119892918) has the molecular formula C18H30Cl2N6OS and a molecular weight of 449.45 g/mol. Its IUPAC name is N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N,5-dimethyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N,5-dimethyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
PubChem CID119892918
Molecular FormulaC18H30Cl2N6OS
Molecular Weight449.45 g/mol
Exact Mass448.16
IUPAC NameN-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N,5-dimethyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
SMILESCCc1nc(C)c(C(C)N(C)C(=O)c2nnn(C3CCNCC3)c2C)s1.Cl.Cl
InChIInChI=1S/C18H28N6OS.2ClH/c1-6-15-20-11(2)17(26-15)13(4)23(5)18(25)16-12(3)24(22-21-16)14-7-9-19-10-8-14;;/h13-14,19H,6-10H2,1-5H3;2*1H
InChIKeyUJPKKKBSWMFGME-UHFFFAOYSA-N
XLogP3.52
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N,5-dimethyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N,5-dimethyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride (CID 119892918) is N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N,5-dimethyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N,5-dimethyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N,5-dimethyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride is CCc1nc(C)c(C(C)N(C)C(=O)c2nnn(C3CCNCC3)c2C)s1.Cl.Cl.
What is the InChIKey of N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N,5-dimethyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The InChIKey is UJPKKKBSWMFGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6OS.2ClH/c1-6-15-20-11(2)17(26-15)13(4)23(5)18(25)16-12(3)24(22-21-16)14-7-9-19-10-8-14;;/h13-14,19H,6-10H2,1-5H3;2*1H.
What are the key properties of N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N,5-dimethyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N,5-dimethyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride has a molecular weight of 449.45 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N,5-dimethyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119892918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).