3-chloro-2,6-dimethyl-5-[4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride

C21H21Cl2N3OS — CID 68625977

About 3-chloro-2,6-dimethyl-5-[4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride

3-chloro-2,6-dimethyl-5-[4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride (PubChem CID 68625977) has the molecular formula C21H21Cl2N3OS and a molecular weight of 434.39 g/mol. Its IUPAC name is 3-chloro-2,6-dimethyl-5-[4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 3-chloro-2,6-dimethyl-5-[4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride
• PubChem CID: 68625977
• Molecular Formula: C21H21Cl2N3OS
• Molecular Weight: 434.39 g/mol
• Exact Mass: 433.08
• IUPAC Name: 3-chloro-2,6-dimethyl-5-[4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride
• SMILES: Cc1[nH]c(C)c(-c2ccc(C#CCN(C)Cc3nccs3)cc2)c(=O)c1Cl.Cl
• InChI: InChI=1S/C21H20ClN3OS.ClH/c1-14-19(21(26)20(22)15(2)24-14)17-8-6-16(7-9-17)5-4-11-25(3)13-18-23-10-12-27-18;/h6-10,12H,11,13H2,1-3H3,(H,24,26);1H
• InChIKey: BTQKRWHFYUQRDA-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.39
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,6-dimethyl-5-[4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride?

The IUPAC name of 3-chloro-2,6-dimethyl-5-[4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride (CID 68625977) is 3-chloro-2,6-dimethyl-5-[4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride.

What is the SMILES notation for 3-chloro-2,6-dimethyl-5-[4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride?

The canonical SMILES for 3-chloro-2,6-dimethyl-5-[4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride is Cc1[nH]c(C)c(-c2ccc(C#CCN(C)Cc3nccs3)cc2)c(=O)c1Cl.Cl.

What is the InChIKey of 3-chloro-2,6-dimethyl-5-[4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride?

The InChIKey is BTQKRWHFYUQRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3OS.ClH/c1-14-19(21(26)20(22)15(2)24-14)17-8-6-16(7-9-17)5-4-11-25(3)13-18-23-10-12-27-18;/h6-10,12H,11,13H2,1-3H3,(H,24,26);1H.

What are the key properties of 3-chloro-2,6-dimethyl-5-[4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride?

3-chloro-2,6-dimethyl-5-[4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride has a molecular weight of 434.39 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2,6-dimethyl-5-[4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride is sourced from PubChem (CID 68625977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).