2-[3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]pyrrolidin-1-yl]-N-hydroxypropanamide

C27H30N4O5S — CID 22456123

IUPAC2-[3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]pyrrolidin-1-yl]-N-hydroxypropanamide
SMILESCc1cc(C)cc(COc2ccc(C3(CC(=O)Nc4nccs4)CCN(C(C)C(=O)NO)C3=O)cc2)c1
InChIInChI=1S/C27H30N4O5S/c1-17-12-18(2)14-20(13-17)16-36-22-6-4-21(5-7-22)27(15-23(32)29-26-28-9-11-37-26)8-10-31(25(27)34)19(3)24(33)30-35/h4-7,9,11-14,19,35H,8,10,15-16H2,1-3H3,(H,30,33)(H,28,29,32)
InChIKeySYTRRYMFLBDDAA-UHFFFAOYSA-N
MW522.63 g/mol
LogP3.73
Rot. Bonds9

About 2-[3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]pyrrolidin-1-yl]-N-hydroxypropanamide

2-[3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]pyrrolidin-1-yl]-N-hydroxypropanamide (PubChem CID 22456123) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-[3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]pyrrolidin-1-yl]-N-hydroxypropanamide.

Molecular Properties

Compound Name2-[3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]pyrrolidin-1-yl]-N-hydroxypropanamide
PubChem CID22456123
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC Name2-[3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]pyrrolidin-1-yl]-N-hydroxypropanamide
SMILESCc1cc(C)cc(COc2ccc(C3(CC(=O)Nc4nccs4)CCN(C(C)C(=O)NO)C3=O)cc2)c1
InChIInChI=1S/C27H30N4O5S/c1-17-12-18(2)14-20(13-17)16-36-22-6-4-21(5-7-22)27(15-23(32)29-26-28-9-11-37-26)8-10-31(25(27)34)19(3)24(33)30-35/h4-7,9,11-14,19,35H,8,10,15-16H2,1-3H3,(H,30,33)(H,28,29,32)
InChIKeySYTRRYMFLBDDAA-UHFFFAOYSA-N
XLogP3.73
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-2-oxo-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-1-yl]-N-hydroxypropanamide
CID 22456049
2-[3-[4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-N-hydroxypropanamide
CID 10160295
(3S)-1-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 51961419
2-(4-propan-2-ylphenoxy)-N-(1,3-thiazol-2-yl)acetamide
CID 723522
2-(3-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 6468138
benzyl 4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600701
2-(6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 110213149
(2S)-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 95794953
2-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 770967
2-(2,5-dimethylpyrrol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 110688880
2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 18142778
2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 25475294

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]pyrrolidin-1-yl]-N-hydroxypropanamide?
The IUPAC name of 2-[3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]pyrrolidin-1-yl]-N-hydroxypropanamide (CID 22456123) is 2-[3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]pyrrolidin-1-yl]-N-hydroxypropanamide.
What is the SMILES notation for 2-[3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]pyrrolidin-1-yl]-N-hydroxypropanamide?
The canonical SMILES for 2-[3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]pyrrolidin-1-yl]-N-hydroxypropanamide is Cc1cc(C)cc(COc2ccc(C3(CC(=O)Nc4nccs4)CCN(C(C)C(=O)NO)C3=O)cc2)c1.
What is the InChIKey of 2-[3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]pyrrolidin-1-yl]-N-hydroxypropanamide?
The InChIKey is SYTRRYMFLBDDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-17-12-18(2)14-20(13-17)16-36-22-6-4-21(5-7-22)27(15-23(32)29-26-28-9-11-37-26)8-10-31(25(27)34)19(3)24(33)30-35/h4-7,9,11-14,19,35H,8,10,15-16H2,1-3H3,(H,30,33)(H,28,29,32).
What are the key properties of 2-[3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]pyrrolidin-1-yl]-N-hydroxypropanamide?
2-[3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]pyrrolidin-1-yl]-N-hydroxypropanamide has a molecular weight of 522.63 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]pyrrolidin-1-yl]-N-hydroxypropanamide is sourced from PubChem (CID 22456123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).