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

C19H23N3O4S — CID 29131227

IUPAC(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2C[C@@H](C(=O)Nc3nc(C)cs3)CC2=O)cc1OC
InChIInChI=1S/C19H23N3O4S/c1-12-11-27-19(20-12)21-18(24)14-9-17(23)22(10-14)7-6-13-4-5-15(25-2)16(8-13)26-3/h4-5,8,11,14H,6-7,9-10H2,1-3H3,(H,20,21,24)/t14-/m0/s1
InChIKeyHSTMRYLZESGEIA-AWEZNQCLSA-N
MW389.48 g/mol
LogP2.50
Rot. Bonds7

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

(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 29131227) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID29131227
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2C[C@@H](C(=O)Nc3nc(C)cs3)CC2=O)cc1OC
InChIInChI=1S/C19H23N3O4S/c1-12-11-27-19(20-12)21-18(24)14-9-17(23)22(10-14)7-6-13-4-5-15(25-2)16(8-13)26-3/h4-5,8,11,14H,6-7,9-10H2,1-3H3,(H,20,21,24)/t14-/m0/s1
InChIKeyHSTMRYLZESGEIA-AWEZNQCLSA-N
XLogP2.50
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42655350
(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 2567773
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 41104971
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43010153
(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
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154053
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 24979390
N-[(2S)-1-aminopropan-2-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 120505511
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 43010219
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 99995137

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 29131227) is (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(CCN2C[C@@H](C(=O)Nc3nc(C)cs3)CC2=O)cc1OC.
What is the InChIKey of (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is HSTMRYLZESGEIA-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-12-11-27-19(20-12)21-18(24)14-9-17(23)22(10-14)7-6-13-4-5-15(25-2)16(8-13)26-3/h4-5,8,11,14H,6-7,9-10H2,1-3H3,(H,20,21,24)/t14-/m0/s1.
What are the key properties of (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 29131227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).