2-[[3-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-[(1S)-1-phenylethyl]pyrrolidine-1-carboxamide

C25H29N5O3 — CID 44528230

IUPAC2-[[3-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-[(1S)-1-phenylethyl]pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)Cc2noc(CC3CCCN3C(=O)N[C@@H](C)c3ccccc3)n2)cc1
InChIInChI=1S/C25H29N5O3/c1-17-10-12-20(13-11-17)27-23(31)16-22-28-24(33-29-22)15-21-9-6-14-30(21)25(32)26-18(2)19-7-4-3-5-8-19/h3-5,7-8,10-13,18,21H,6,9,14-16H2,1-2H3,(H,26,32)(H,27,31)/t18-,21?/m0/s1
InChIKeyBUBIGSLCRCLXJA-YMXDCFFPSA-N
MW447.54 g/mol
LogP4.04
Rot. Bonds7

About 2-[[3-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-[(1S)-1-phenylethyl]pyrrolidine-1-carboxamide

2-[[3-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-[(1S)-1-phenylethyl]pyrrolidine-1-carboxamide (PubChem CID 44528230) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[[3-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-[(1S)-1-phenylethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-[[3-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-[(1S)-1-phenylethyl]pyrrolidine-1-carboxamide
PubChem CID44528230
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name2-[[3-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-[(1S)-1-phenylethyl]pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)Cc2noc(CC3CCCN3C(=O)N[C@@H](C)c3ccccc3)n2)cc1
InChIInChI=1S/C25H29N5O3/c1-17-10-12-20(13-11-17)27-23(31)16-22-28-24(33-29-22)15-21-9-6-14-30(21)25(32)26-18(2)19-7-4-3-5-8-19/h3-5,7-8,10-13,18,21H,6,9,14-16H2,1-2H3,(H,26,32)(H,27,31)/t18-,21?/m0/s1
InChIKeyBUBIGSLCRCLXJA-YMXDCFFPSA-N
XLogP4.04
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-[(1S)-1-phenylethyl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-[[3-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-[(1S)-1-phenylethyl]pyrrolidine-1-carboxamide (CID 44528230) is 2-[[3-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-[(1S)-1-phenylethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-[[3-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-[(1S)-1-phenylethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-[[3-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-[(1S)-1-phenylethyl]pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)Cc2noc(CC3CCCN3C(=O)N[C@@H](C)c3ccccc3)n2)cc1.
What is the InChIKey of 2-[[3-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-[(1S)-1-phenylethyl]pyrrolidine-1-carboxamide?
The InChIKey is BUBIGSLCRCLXJA-YMXDCFFPSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-17-10-12-20(13-11-17)27-23(31)16-22-28-24(33-29-22)15-21-9-6-14-30(21)25(32)26-18(2)19-7-4-3-5-8-19/h3-5,7-8,10-13,18,21H,6,9,14-16H2,1-2H3,(H,26,32)(H,27,31)/t18-,21?/m0/s1.
What are the key properties of 2-[[3-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-[(1S)-1-phenylethyl]pyrrolidine-1-carboxamide?
2-[[3-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-[(1S)-1-phenylethyl]pyrrolidine-1-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-[(1S)-1-phenylethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 44528230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).