1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(1,3-thiazol-5-ylmethoxy)pyridin-2-one

C23H22N2O2S — CID 164856189

IUPAC1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(1,3-thiazol-5-ylmethoxy)pyridin-2-one
SMILESCc1cc(OCc2cncs2)cc(=O)n1[C@H](C)c1ccc(C#CC2CC2)cc1
InChIInChI=1S/C23H22N2O2S/c1-16-11-21(27-14-22-13-24-15-28-22)12-23(26)25(16)17(2)20-9-7-19(8-10-20)6-5-18-3-4-18/h7-13,15,17-18H,3-4,14H2,1-2H3/t17-/m1/s1
InChIKeySYDBZFRCNDYRLJ-QGZVFWFLSA-N
MW390.51 g/mol
LogP4.56
Rot. Bonds5

About 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(1,3-thiazol-5-ylmethoxy)pyridin-2-one

1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(1,3-thiazol-5-ylmethoxy)pyridin-2-one (PubChem CID 164856189) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(1,3-thiazol-5-ylmethoxy)pyridin-2-one.

Molecular Properties

Compound Name1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(1,3-thiazol-5-ylmethoxy)pyridin-2-one
PubChem CID164856189
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Name1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(1,3-thiazol-5-ylmethoxy)pyridin-2-one
SMILESCc1cc(OCc2cncs2)cc(=O)n1[C@H](C)c1ccc(C#CC2CC2)cc1
InChIInChI=1S/C23H22N2O2S/c1-16-11-21(27-14-22-13-24-15-28-22)12-23(26)25(16)17(2)20-9-7-19(8-10-20)6-5-18-3-4-18/h7-13,15,17-18H,3-4,14H2,1-2H3/t17-/m1/s1
InChIKeySYDBZFRCNDYRLJ-QGZVFWFLSA-N
XLogP4.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(1,3-thiazol-5-ylmethoxy)pyridin-2-one?
The IUPAC name of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(1,3-thiazol-5-ylmethoxy)pyridin-2-one (CID 164856189) is 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(1,3-thiazol-5-ylmethoxy)pyridin-2-one.
What is the SMILES notation for 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(1,3-thiazol-5-ylmethoxy)pyridin-2-one?
The canonical SMILES for 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(1,3-thiazol-5-ylmethoxy)pyridin-2-one is Cc1cc(OCc2cncs2)cc(=O)n1[C@H](C)c1ccc(C#CC2CC2)cc1.
What is the InChIKey of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(1,3-thiazol-5-ylmethoxy)pyridin-2-one?
The InChIKey is SYDBZFRCNDYRLJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-16-11-21(27-14-22-13-24-15-28-22)12-23(26)25(16)17(2)20-9-7-19(8-10-20)6-5-18-3-4-18/h7-13,15,17-18H,3-4,14H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(1,3-thiazol-5-ylmethoxy)pyridin-2-one?
1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(1,3-thiazol-5-ylmethoxy)pyridin-2-one has a molecular weight of 390.51 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(1,3-thiazol-5-ylmethoxy)pyridin-2-one is sourced from PubChem (CID 164856189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).