3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride

C16H25ClN6O2S — CID 120642254

IUPAC3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride
SMILESCc1sc(=O)n(CCC(=O)Nc2nc(C3CCNCC3)nn2C)c1C.Cl
InChIInChI=1S/C16H24N6O2S.ClH/c1-10-11(2)25-16(24)22(10)9-6-13(23)18-15-19-14(20-21(15)3)12-4-7-17-8-5-12;/h12,17H,4-9H2,1-3H3,(H,18,19,20,23);1H
InChIKeyXKPHXWSMIRXTIE-UHFFFAOYSA-N
MW400.94 g/mol
LogP1.57
Rot. Bonds5

About 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride

3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride (PubChem CID 120642254) has the molecular formula C16H25ClN6O2S and a molecular weight of 400.94 g/mol. Its IUPAC name is 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride
PubChem CID120642254
Molecular FormulaC16H25ClN6O2S
Molecular Weight400.94 g/mol
Exact Mass400.14
IUPAC Name3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride
SMILESCc1sc(=O)n(CCC(=O)Nc2nc(C3CCNCC3)nn2C)c1C.Cl
InChIInChI=1S/C16H24N6O2S.ClH/c1-10-11(2)25-16(24)22(10)9-6-13(23)18-15-19-14(20-21(15)3)12-4-7-17-8-5-12;/h12,17H,4-9H2,1-3H3,(H,18,19,20,23);1H
InChIKeyXKPHXWSMIRXTIE-UHFFFAOYSA-N
XLogP1.57
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride?
The IUPAC name of 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride (CID 120642254) is 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride.
What is the SMILES notation for 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride?
The canonical SMILES for 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride is Cc1sc(=O)n(CCC(=O)Nc2nc(C3CCNCC3)nn2C)c1C.Cl.
What is the InChIKey of 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride?
The InChIKey is XKPHXWSMIRXTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2S.ClH/c1-10-11(2)25-16(24)22(10)9-6-13(23)18-15-19-14(20-21(15)3)12-4-7-17-8-5-12;/h12,17H,4-9H2,1-3H3,(H,18,19,20,23);1H.
What are the key properties of 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride?
3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride has a molecular weight of 400.94 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride is sourced from PubChem (CID 120642254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).