2-(3-methyl-1,2-oxazol-5-yl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide

C30H31N5O4 — CID 69431819

IUPAC2-(3-methyl-1,2-oxazol-5-yl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide
SMILESCc1cc(C(C)C(=O)NC2CCN(c3ccc(NC(=O)Nc4ccc(Oc5ccccc5)cc4)cc3)C2)on1
InChIInChI=1S/C30H31N5O4/c1-20-18-28(39-34-20)21(2)29(36)31-24-16-17-35(19-24)25-12-8-22(9-13-25)32-30(37)33-23-10-14-27(15-11-23)38-26-6-4-3-5-7-26/h3-15,18,21,24H,16-17,19H2,1-2H3,(H,31,36)(H2,32,33,37)
InChIKeyPIAQLOFLTAJLBL-UHFFFAOYSA-N
MW525.61 g/mol
LogP5.92
Rot. Bonds8

About 2-(3-methyl-1,2-oxazol-5-yl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide

2-(3-methyl-1,2-oxazol-5-yl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide (PubChem CID 69431819) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-(3-methyl-1,2-oxazol-5-yl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name2-(3-methyl-1,2-oxazol-5-yl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide
PubChem CID69431819
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC Name2-(3-methyl-1,2-oxazol-5-yl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide
SMILESCc1cc(C(C)C(=O)NC2CCN(c3ccc(NC(=O)Nc4ccc(Oc5ccccc5)cc4)cc3)C2)on1
InChIInChI=1S/C30H31N5O4/c1-20-18-28(39-34-20)21(2)29(36)31-24-16-17-35(19-24)25-12-8-22(9-13-25)32-30(37)33-23-10-14-27(15-11-23)38-26-6-4-3-5-7-26/h3-15,18,21,24H,16-17,19H2,1-2H3,(H,31,36)(H2,32,33,37)
InChIKeyPIAQLOFLTAJLBL-UHFFFAOYSA-N
XLogP5.92
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(fluoromethyl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide
CID 69431121
1-(1-acetylpiperidin-4-yl)-3-(4-phenoxyphenyl)urea
CID 25070785
1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea;ethane
CID 143371154
N-[1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]acetamide
CID 138534083
1-(4-cyclopentyloxyphenyl)-3-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]urea
CID 67147888
1-cyclopropyl-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
CID 95312527
N-[4-(4-methoxypiperidin-1-yl)phenyl]-4-phenoxybenzamide
CID 90595819
1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea
CID 7513892
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-fluoro-4-phenoxybenzamide
CID 21105606
4-cyano-3-methyl-2-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide
CID 69427319
2-(3-methylphenoxy)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide
CID 56559429
N-[1-[4-[(4-piperidin-1-ylphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide
CID 91321572

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,2-oxazol-5-yl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide?
The IUPAC name of 2-(3-methyl-1,2-oxazol-5-yl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide (CID 69431819) is 2-(3-methyl-1,2-oxazol-5-yl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide.
What is the SMILES notation for 2-(3-methyl-1,2-oxazol-5-yl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide?
The canonical SMILES for 2-(3-methyl-1,2-oxazol-5-yl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide is Cc1cc(C(C)C(=O)NC2CCN(c3ccc(NC(=O)Nc4ccc(Oc5ccccc5)cc4)cc3)C2)on1.
What is the InChIKey of 2-(3-methyl-1,2-oxazol-5-yl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide?
The InChIKey is PIAQLOFLTAJLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-20-18-28(39-34-20)21(2)29(36)31-24-16-17-35(19-24)25-12-8-22(9-13-25)32-30(37)33-23-10-14-27(15-11-23)38-26-6-4-3-5-7-26/h3-15,18,21,24H,16-17,19H2,1-2H3,(H,31,36)(H2,32,33,37).
What are the key properties of 2-(3-methyl-1,2-oxazol-5-yl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide?
2-(3-methyl-1,2-oxazol-5-yl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide has a molecular weight of 525.61 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,2-oxazol-5-yl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 69431819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).