5-(2,6-dimethoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one

C23H25N3O3S — CID 86695657

IUPAC5-(2,6-dimethoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(OC)c1C1CC(C)C(=O)N1Cc1ccnc(-c2ncc(C)s2)c1
InChIInChI=1S/C23H25N3O3S/c1-14-10-18(21-19(28-3)6-5-7-20(21)29-4)26(23(14)27)13-16-8-9-24-17(11-16)22-25-12-15(2)30-22/h5-9,11-12,14,18H,10,13H2,1-4H3
InChIKeyBNGROQZZKLNDIO-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.64
Rot. Bonds6

About 5-(2,6-dimethoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one

5-(2,6-dimethoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one (PubChem CID 86695657) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-(2,6-dimethoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one
PubChem CID86695657
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name5-(2,6-dimethoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(OC)c1C1CC(C)C(=O)N1Cc1ccnc(-c2ncc(C)s2)c1
InChIInChI=1S/C23H25N3O3S/c1-14-10-18(21-19(28-3)6-5-7-20(21)29-4)26(23(14)27)13-16-8-9-24-17(11-16)22-25-12-15(2)30-22/h5-9,11-12,14,18H,10,13H2,1-4H3
InChIKeyBNGROQZZKLNDIO-UHFFFAOYSA-N
XLogP4.64
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one?
The IUPAC name of 5-(2,6-dimethoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one (CID 86695657) is 5-(2,6-dimethoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-(2,6-dimethoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-(2,6-dimethoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one is COc1cccc(OC)c1C1CC(C)C(=O)N1Cc1ccnc(-c2ncc(C)s2)c1.
What is the InChIKey of 5-(2,6-dimethoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one?
The InChIKey is BNGROQZZKLNDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-14-10-18(21-19(28-3)6-5-7-20(21)29-4)26(23(14)27)13-16-8-9-24-17(11-16)22-25-12-15(2)30-22/h5-9,11-12,14,18H,10,13H2,1-4H3.
What are the key properties of 5-(2,6-dimethoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one?
5-(2,6-dimethoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one has a molecular weight of 423.54 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 86695657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).