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

C21H20ClN3OS — CID 46846730

IUPAC3-chloro-2,6-dimethyl-5-[4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(C#CCN(C)Cc3nccs3)cc2)c(=O)c1Cl
InChIInChI=1S/C21H20ClN3OS/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)
InChIKeyZTSPOQFYYCHXCH-UHFFFAOYSA-N
MW397.93 g/mol
LogP4.25
Rot. Bonds4

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

3-chloro-2,6-dimethyl-5-[4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one (PubChem CID 46846730) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 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.

Molecular Properties

Compound Name3-chloro-2,6-dimethyl-5-[4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one
PubChem CID46846730
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC Name3-chloro-2,6-dimethyl-5-[4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(C#CCN(C)Cc3nccs3)cc2)c(=O)c1Cl
InChIInChI=1S/C21H20ClN3OS/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)
InChIKeyZTSPOQFYYCHXCH-UHFFFAOYSA-N
XLogP4.25
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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?
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 (CID 46846730) is 3-chloro-2,6-dimethyl-5-[4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one.
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?
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 is Cc1[nH]c(C)c(-c2ccc(C#CCN(C)Cc3nccs3)cc2)c(=O)c1Cl.
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?
The InChIKey is ZTSPOQFYYCHXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3OS/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).
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?
3-chloro-2,6-dimethyl-5-[4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one has a molecular weight of 397.93 g/mol, XLogP of 4.25, 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 is sourced from PubChem (CID 46846730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).