1-[[3-(4-chloro-1,3-thiazol-2-yl)phenyl]methyl]-5-(2,4-dimethoxy-3-pyridinyl)-3-methylpyrrolidin-2-one

C22H22ClN3O3S — CID 69084490

IUPAC1-[[3-(4-chloro-1,3-thiazol-2-yl)phenyl]methyl]-5-(2,4-dimethoxy-3-pyridinyl)-3-methylpyrrolidin-2-one
SMILESCOc1ccnc(OC)c1C1CC(C)C(=O)N1Cc1cccc(-c2nc(Cl)cs2)c1
InChIInChI=1S/C22H22ClN3O3S/c1-13-9-16(19-17(28-2)7-8-24-20(19)29-3)26(22(13)27)11-14-5-4-6-15(10-14)21-25-18(23)12-30-21/h4-8,10,12-13,16H,9,11H2,1-3H3
InChIKeyAPJABJVOEWIGOA-UHFFFAOYSA-N
MW443.96 g/mol
LogP4.99
Rot. Bonds6

About 1-[[3-(4-chloro-1,3-thiazol-2-yl)phenyl]methyl]-5-(2,4-dimethoxy-3-pyridinyl)-3-methylpyrrolidin-2-one

1-[[3-(4-chloro-1,3-thiazol-2-yl)phenyl]methyl]-5-(2,4-dimethoxy-3-pyridinyl)-3-methylpyrrolidin-2-one (PubChem CID 69084490) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 1-[[3-(4-chloro-1,3-thiazol-2-yl)phenyl]methyl]-5-(2,4-dimethoxy-3-pyridinyl)-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3-(4-chloro-1,3-thiazol-2-yl)phenyl]methyl]-5-(2,4-dimethoxy-3-pyridinyl)-3-methylpyrrolidin-2-one
PubChem CID69084490
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name1-[[3-(4-chloro-1,3-thiazol-2-yl)phenyl]methyl]-5-(2,4-dimethoxy-3-pyridinyl)-3-methylpyrrolidin-2-one
SMILESCOc1ccnc(OC)c1C1CC(C)C(=O)N1Cc1cccc(-c2nc(Cl)cs2)c1
InChIInChI=1S/C22H22ClN3O3S/c1-13-9-16(19-17(28-2)7-8-24-20(19)29-3)26(22(13)27)11-14-5-4-6-15(10-14)21-25-18(23)12-30-21/h4-8,10,12-13,16H,9,11H2,1-3H3
InChIKeyAPJABJVOEWIGOA-UHFFFAOYSA-N
XLogP4.99
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chloro-1,3-thiazol-2-yl)phenyl]methyl]-5-(2,4-dimethoxy-3-pyridinyl)-3-methylpyrrolidin-2-one?
The IUPAC name of 1-[[3-(4-chloro-1,3-thiazol-2-yl)phenyl]methyl]-5-(2,4-dimethoxy-3-pyridinyl)-3-methylpyrrolidin-2-one (CID 69084490) is 1-[[3-(4-chloro-1,3-thiazol-2-yl)phenyl]methyl]-5-(2,4-dimethoxy-3-pyridinyl)-3-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[[3-(4-chloro-1,3-thiazol-2-yl)phenyl]methyl]-5-(2,4-dimethoxy-3-pyridinyl)-3-methylpyrrolidin-2-one?
The canonical SMILES for 1-[[3-(4-chloro-1,3-thiazol-2-yl)phenyl]methyl]-5-(2,4-dimethoxy-3-pyridinyl)-3-methylpyrrolidin-2-one is COc1ccnc(OC)c1C1CC(C)C(=O)N1Cc1cccc(-c2nc(Cl)cs2)c1.
What is the InChIKey of 1-[[3-(4-chloro-1,3-thiazol-2-yl)phenyl]methyl]-5-(2,4-dimethoxy-3-pyridinyl)-3-methylpyrrolidin-2-one?
The InChIKey is APJABJVOEWIGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-13-9-16(19-17(28-2)7-8-24-20(19)29-3)26(22(13)27)11-14-5-4-6-15(10-14)21-25-18(23)12-30-21/h4-8,10,12-13,16H,9,11H2,1-3H3.
What are the key properties of 1-[[3-(4-chloro-1,3-thiazol-2-yl)phenyl]methyl]-5-(2,4-dimethoxy-3-pyridinyl)-3-methylpyrrolidin-2-one?
1-[[3-(4-chloro-1,3-thiazol-2-yl)phenyl]methyl]-5-(2,4-dimethoxy-3-pyridinyl)-3-methylpyrrolidin-2-one has a molecular weight of 443.96 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chloro-1,3-thiazol-2-yl)phenyl]methyl]-5-(2,4-dimethoxy-3-pyridinyl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 69084490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).