1-(2,5-dimethylphenyl)-5-oxo-N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)pyrrolidine-3-carboxamide

C23H25N3O4 — CID 46937668

IUPAC1-(2,5-dimethylphenyl)-5-oxo-N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)pyrrolidine-3-carboxamide
SMILESCc1ccc(C)c(N2CC(C(=O)Nc3ccc4c(c3)oc(=O)n4C(C)C)CC2=O)c1
InChIInChI=1S/C23H25N3O4/c1-13(2)26-18-8-7-17(11-20(18)30-23(26)29)24-22(28)16-10-21(27)25(12-16)19-9-14(3)5-6-15(19)4/h5-9,11,13,16H,10,12H2,1-4H3,(H,24,28)
InChIKeyHDKHOPPGNJAKEQ-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.78
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-5-oxo-N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)pyrrolidine-3-carboxamide

1-(2,5-dimethylphenyl)-5-oxo-N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)pyrrolidine-3-carboxamide (PubChem CID 46937668) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-5-oxo-N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-5-oxo-N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)pyrrolidine-3-carboxamide
PubChem CID46937668
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name1-(2,5-dimethylphenyl)-5-oxo-N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)pyrrolidine-3-carboxamide
SMILESCc1ccc(C)c(N2CC(C(=O)Nc3ccc4c(c3)oc(=O)n4C(C)C)CC2=O)c1
InChIInChI=1S/C23H25N3O4/c1-13(2)26-18-8-7-17(11-20(18)30-23(26)29)24-22(28)16-10-21(27)25(12-16)19-9-14(3)5-6-15(19)4/h5-9,11,13,16H,10,12H2,1-4H3,(H,24,28)
InChIKeyHDKHOPPGNJAKEQ-UHFFFAOYSA-N
XLogP3.78
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(cyclopropanecarbonylamino)phenyl]-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 22051576
(3S)-1-(2,5-dimethylphenyl)-N-(4-iodophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1102102
1-(2,5-dimethylphenyl)-N-[4-(2,2-dimethylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 10216260
1-(2,5-dimethylphenyl)-5-oxo-N-(4-phenylphenyl)pyrrolidine-3-carboxamide
CID 10126481
(3S)-N-(3-chlorophenyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9004912
1-(2,5-dimethylphenyl)-5-oxo-N-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 17151831
1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 54792505
(3S)-1-(2,5-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 7220375
1-(2,5-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 3160102
(3S)-N-(3,4-dimethylphenyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 719074
(3R)-N-(3,4-dichlorophenyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056162
N-(2-bromophenyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17151862

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-5-oxo-N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,5-dimethylphenyl)-5-oxo-N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)pyrrolidine-3-carboxamide (CID 46937668) is 1-(2,5-dimethylphenyl)-5-oxo-N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-5-oxo-N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,5-dimethylphenyl)-5-oxo-N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)pyrrolidine-3-carboxamide is Cc1ccc(C)c(N2CC(C(=O)Nc3ccc4c(c3)oc(=O)n4C(C)C)CC2=O)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-5-oxo-N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)pyrrolidine-3-carboxamide?
The InChIKey is HDKHOPPGNJAKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-13(2)26-18-8-7-17(11-20(18)30-23(26)29)24-22(28)16-10-21(27)25(12-16)19-9-14(3)5-6-15(19)4/h5-9,11,13,16H,10,12H2,1-4H3,(H,24,28).
What are the key properties of 1-(2,5-dimethylphenyl)-5-oxo-N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)pyrrolidine-3-carboxamide?
1-(2,5-dimethylphenyl)-5-oxo-N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)pyrrolidine-3-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-5-oxo-N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 46937668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).