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

C22H23N3O2S2 — CID 17462351

IUPAC1-[(4-methylphenyl)methyl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(CN2CC(C(=O)NCc3ccc(-c4csc(C)n4)s3)CC2=O)cc1
InChIInChI=1S/C22H23N3O2S2/c1-14-3-5-16(6-4-14)11-25-12-17(9-21(25)26)22(27)23-10-18-7-8-20(29-18)19-13-28-15(2)24-19/h3-8,13,17H,9-12H2,1-2H3,(H,23,27)
InChIKeyXXCXBBJPNPAMHI-UHFFFAOYSA-N
MW425.58 g/mol
LogP4.15
Rot. Bonds6

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

1-[(4-methylphenyl)methyl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 17462351) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID17462351
Molecular FormulaC22H23N3O2S2
Molecular Weight425.58 g/mol
Exact Mass425.12
IUPAC Name1-[(4-methylphenyl)methyl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(CN2CC(C(=O)NCc3ccc(-c4csc(C)n4)s3)CC2=O)cc1
InChIInChI=1S/C22H23N3O2S2/c1-14-3-5-16(6-4-14)11-25-12-17(9-21(25)26)22(27)23-10-18-7-8-20(29-18)19-13-28-15(2)24-19/h3-8,13,17H,9-12H2,1-2H3,(H,23,27)
InChIKeyXXCXBBJPNPAMHI-UHFFFAOYSA-N
XLogP4.15
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[(4-methylphenyl)methyl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 17462351) is 1-[(4-methylphenyl)methyl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(CN2CC(C(=O)NCc3ccc(-c4csc(C)n4)s3)CC2=O)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XXCXBBJPNPAMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c1-14-3-5-16(6-4-14)11-25-12-17(9-21(25)26)22(27)23-10-18-7-8-20(29-18)19-13-28-15(2)24-19/h3-8,13,17H,9-12H2,1-2H3,(H,23,27).
What are the key properties of 1-[(4-methylphenyl)methyl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
1-[(4-methylphenyl)methyl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 425.58 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17462351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).