[1-[1-(2-pyridin-2-yl-1,3-thiazol-5-yl)ethyl]piperidin-4-yl]methanamine;trihydrochloride

C16H25Cl3N4S — CID 66990824

IUPAC[1-[1-(2-pyridin-2-yl-1,3-thiazol-5-yl)ethyl]piperidin-4-yl]methanamine;trihydrochloride
SMILESCC(c1cnc(-c2ccccn2)s1)N1CCC(CN)CC1.Cl.Cl.Cl
InChIInChI=1S/C16H22N4S.3ClH/c1-12(20-8-5-13(10-17)6-9-20)15-11-19-16(21-15)14-4-2-3-7-18-14;;;/h2-4,7,11-13H,5-6,8-10,17H2,1H3;3*1H
InChIKeyIEJSUZDSOVWCEV-UHFFFAOYSA-N
MW411.83 g/mol
LogP4.20
Rot. Bonds4

About [1-[1-(2-pyridin-2-yl-1,3-thiazol-5-yl)ethyl]piperidin-4-yl]methanamine;trihydrochloride

[1-[1-(2-pyridin-2-yl-1,3-thiazol-5-yl)ethyl]piperidin-4-yl]methanamine;trihydrochloride (PubChem CID 66990824) has the molecular formula C16H25Cl3N4S and a molecular weight of 411.83 g/mol. Its IUPAC name is [1-[1-(2-pyridin-2-yl-1,3-thiazol-5-yl)ethyl]piperidin-4-yl]methanamine;trihydrochloride.

Molecular Properties

Compound Name[1-[1-(2-pyridin-2-yl-1,3-thiazol-5-yl)ethyl]piperidin-4-yl]methanamine;trihydrochloride
PubChem CID66990824
Molecular FormulaC16H25Cl3N4S
Molecular Weight411.83 g/mol
Exact Mass410.09
IUPAC Name[1-[1-(2-pyridin-2-yl-1,3-thiazol-5-yl)ethyl]piperidin-4-yl]methanamine;trihydrochloride
SMILESCC(c1cnc(-c2ccccn2)s1)N1CCC(CN)CC1.Cl.Cl.Cl
InChIInChI=1S/C16H22N4S.3ClH/c1-12(20-8-5-13(10-17)6-9-20)15-11-19-16(21-15)14-4-2-3-7-18-14;;;/h2-4,7,11-13H,5-6,8-10,17H2,1H3;3*1H
InChIKeyIEJSUZDSOVWCEV-UHFFFAOYSA-N
XLogP4.20
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.83
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(2-pyridin-2-yl-1,3-thiazol-5-yl)ethyl]piperidin-4-yl]methanamine;trihydrochloride?
The IUPAC name of [1-[1-(2-pyridin-2-yl-1,3-thiazol-5-yl)ethyl]piperidin-4-yl]methanamine;trihydrochloride (CID 66990824) is [1-[1-(2-pyridin-2-yl-1,3-thiazol-5-yl)ethyl]piperidin-4-yl]methanamine;trihydrochloride.
What is the SMILES notation for [1-[1-(2-pyridin-2-yl-1,3-thiazol-5-yl)ethyl]piperidin-4-yl]methanamine;trihydrochloride?
The canonical SMILES for [1-[1-(2-pyridin-2-yl-1,3-thiazol-5-yl)ethyl]piperidin-4-yl]methanamine;trihydrochloride is CC(c1cnc(-c2ccccn2)s1)N1CCC(CN)CC1.Cl.Cl.Cl.
What is the InChIKey of [1-[1-(2-pyridin-2-yl-1,3-thiazol-5-yl)ethyl]piperidin-4-yl]methanamine;trihydrochloride?
The InChIKey is IEJSUZDSOVWCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S.3ClH/c1-12(20-8-5-13(10-17)6-9-20)15-11-19-16(21-15)14-4-2-3-7-18-14;;;/h2-4,7,11-13H,5-6,8-10,17H2,1H3;3*1H.
What are the key properties of [1-[1-(2-pyridin-2-yl-1,3-thiazol-5-yl)ethyl]piperidin-4-yl]methanamine;trihydrochloride?
[1-[1-(2-pyridin-2-yl-1,3-thiazol-5-yl)ethyl]piperidin-4-yl]methanamine;trihydrochloride has a molecular weight of 411.83 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2-pyridin-2-yl-1,3-thiazol-5-yl)ethyl]piperidin-4-yl]methanamine;trihydrochloride is sourced from PubChem (CID 66990824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).