1-(4-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide

C21H21N3O2S2 — CID 86892074

IUPAC1-(4-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(N2C(=O)CC(C(=O)NCc3scnc3C)C2c2cccs2)cc1
InChIInChI=1S/C21H21N3O2S2/c1-13-5-7-15(8-6-13)24-19(25)10-16(20(24)17-4-3-9-27-17)21(26)22-11-18-14(2)23-12-28-18/h3-9,12,16,20H,10-11H2,1-2H3,(H,22,26)
InChIKeyPFUAUBSHAPZWAS-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.23
Rot. Bonds5

About 1-(4-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide

1-(4-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide (PubChem CID 86892074) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
PubChem CID86892074
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name1-(4-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(N2C(=O)CC(C(=O)NCc3scnc3C)C2c2cccs2)cc1
InChIInChI=1S/C21H21N3O2S2/c1-13-5-7-15(8-6-13)24-19(25)10-16(20(24)17-4-3-9-27-17)21(26)22-11-18-14(2)23-12-28-18/h3-9,12,16,20H,10-11H2,1-2H3,(H,22,26)
InChIKeyPFUAUBSHAPZWAS-UHFFFAOYSA-N
XLogP4.23
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide (CID 86892074) is 1-(4-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide is Cc1ccc(N2C(=O)CC(C(=O)NCc3scnc3C)C2c2cccs2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The InChIKey is PFUAUBSHAPZWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-13-5-7-15(8-6-13)24-19(25)10-16(20(24)17-4-3-9-27-17)21(26)22-11-18-14(2)23-12-28-18/h3-9,12,16,20H,10-11H2,1-2H3,(H,22,26).
What are the key properties of 1-(4-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
1-(4-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide has a molecular weight of 411.55 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 86892074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).