1-[3-(4-methoxyphenyl)propanoyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide

C25H27N3O3S — CID 75554204

IUPAC1-[3-(4-methoxyphenyl)propanoyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CCC(=O)N2CCCC2C(=O)NCc2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H27N3O3S/c1-31-21-12-9-18(10-13-21)11-14-23(29)28-15-5-8-22(28)24(30)26-16-20-17-32-25(27-20)19-6-3-2-4-7-19/h2-4,6-7,9-10,12-13,17,22H,5,8,11,14-16H2,1H3,(H,26,30)
InChIKeyPGEUSCPBYFFQIL-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.06
Rot. Bonds8

About 1-[3-(4-methoxyphenyl)propanoyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide

1-[3-(4-methoxyphenyl)propanoyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 75554204) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)propanoyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)propanoyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID75554204
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name1-[3-(4-methoxyphenyl)propanoyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CCC(=O)N2CCCC2C(=O)NCc2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H27N3O3S/c1-31-21-12-9-18(10-13-21)11-14-23(29)28-15-5-8-22(28)24(30)26-16-20-17-32-25(27-20)19-6-3-2-4-7-19/h2-4,6-7,9-10,12-13,17,22H,5,8,11,14-16H2,1H3,(H,26,30)
InChIKeyPGEUSCPBYFFQIL-UHFFFAOYSA-N
XLogP4.06
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)propanoyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-(4-methoxyphenyl)propanoyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide (CID 75554204) is 1-[3-(4-methoxyphenyl)propanoyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)propanoyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-(4-methoxyphenyl)propanoyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide is COc1ccc(CCC(=O)N2CCCC2C(=O)NCc2csc(-c3ccccc3)n2)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)propanoyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is PGEUSCPBYFFQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-31-21-12-9-18(10-13-21)11-14-23(29)28-15-5-8-22(28)24(30)26-16-20-17-32-25(27-20)19-6-3-2-4-7-19/h2-4,6-7,9-10,12-13,17,22H,5,8,11,14-16H2,1H3,(H,26,30).
What are the key properties of 1-[3-(4-methoxyphenyl)propanoyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
1-[3-(4-methoxyphenyl)propanoyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)propanoyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 75554204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).