(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide

C25H27N3O4S — CID 41104971

IUPAC(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2C[C@H](C(=O)Nc3cccc(-c4csc(C)n4)c3)CC2=O)cc1OC
InChIInChI=1S/C25H27N3O4S/c1-16-26-21(15-33-16)18-5-4-6-20(12-18)27-25(30)19-13-24(29)28(14-19)10-9-17-7-8-22(31-2)23(11-17)32-3/h4-8,11-12,15,19H,9-10,13-14H2,1-3H3,(H,27,30)/t19-/m1/s1
InChIKeyMJABVJHHOIMNOD-LJQANCHMSA-N
MW465.58 g/mol
LogP4.17
Rot. Bonds8

About (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide

(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 41104971) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID41104971
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2C[C@H](C(=O)Nc3cccc(-c4csc(C)n4)c3)CC2=O)cc1OC
InChIInChI=1S/C25H27N3O4S/c1-16-26-21(15-33-16)18-5-4-6-20(12-18)27-25(30)19-13-24(29)28(14-19)10-9-17-7-8-22(31-2)23(11-17)32-3/h4-8,11-12,15,19H,9-10,13-14H2,1-3H3,(H,27,30)/t19-/m1/s1
InChIKeyMJABVJHHOIMNOD-LJQANCHMSA-N
XLogP4.17
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43010153
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 43010219
(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 29131227
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55676971
N-(3-cyanophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 51143300
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42655350
(3S)-N-(4-bromo-3-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 2403428
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42997316
N-(3,4-dimethoxyphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 46797618
1-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113185132
(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 2567773
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]thiourea
CID 100560652

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide (CID 41104971) is (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(CCN2C[C@H](C(=O)Nc3cccc(-c4csc(C)n4)c3)CC2=O)cc1OC.
What is the InChIKey of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is MJABVJHHOIMNOD-LJQANCHMSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-16-26-21(15-33-16)18-5-4-6-20(12-18)27-25(30)19-13-24(29)28(14-19)10-9-17-7-8-22(31-2)23(11-17)32-3/h4-8,11-12,15,19H,9-10,13-14H2,1-3H3,(H,27,30)/t19-/m1/s1.
What are the key properties of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 41104971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).