N-[3-[1-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]ethyl]phenyl]benzamide

C22H25N3O3S — CID 46514639

IUPACN-[3-[1-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]ethyl]phenyl]benzamide
SMILESCC(c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CCN1CCSC1=O
InChIInChI=1S/C22H25N3O3S/c1-16(24(2)20(26)11-12-25-13-14-29-22(25)28)18-9-6-10-19(15-18)23-21(27)17-7-4-3-5-8-17/h3-10,15-16H,11-14H2,1-2H3,(H,23,27)
InChIKeyLQQUKRMHQBROGI-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.02
Rot. Bonds7

About N-[3-[1-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]ethyl]phenyl]benzamide

N-[3-[1-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]ethyl]phenyl]benzamide (PubChem CID 46514639) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[3-[1-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]ethyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[1-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]ethyl]phenyl]benzamide
PubChem CID46514639
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[3-[1-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]ethyl]phenyl]benzamide
SMILESCC(c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CCN1CCSC1=O
InChIInChI=1S/C22H25N3O3S/c1-16(24(2)20(26)11-12-25-13-14-29-22(25)28)18-9-6-10-19(15-18)23-21(27)17-7-4-3-5-8-17/h3-10,15-16H,11-14H2,1-2H3,(H,23,27)
InChIKeyLQQUKRMHQBROGI-UHFFFAOYSA-N
XLogP4.02
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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N-[3-[(1R)-1-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-methylamino]ethyl]phenyl]benzamide
CID 51728404
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N-[3-[1-[[2-(3-fluorophenyl)acetyl]-methylamino]ethyl]phenyl]benzamide
CID 46537955
N-[3-[(1S)-1-[cyclopentanecarbonyl(methyl)amino]ethyl]phenyl]benzamide
CID 51930710
N-[3-[1-[methyl-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]ethyl]phenyl]benzamide
CID 46533516
N-[3-[1-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]ethyl]phenyl]benzamide
CID 24647786
N-[3-[(1R)-1-[methyl-[2-(4-nitrophenyl)acetyl]amino]ethyl]phenyl]benzamide
CID 34215372
N-[3-[(1R)-1-[cyclopentylmethylcarbamoyl(methyl)amino]ethyl]phenyl]benzamide
CID 94122244
N-methyl-3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(1-phenylethyl)propanamide
CID 42896336
ethyl 4-[2-[1-(3-benzamidophenyl)ethyl-methylamino]acetyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]ethyl]phenyl]benzamide?
The IUPAC name of N-[3-[1-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]ethyl]phenyl]benzamide (CID 46514639) is N-[3-[1-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]ethyl]phenyl]benzamide.
What is the SMILES notation for N-[3-[1-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]ethyl]phenyl]benzamide?
The canonical SMILES for N-[3-[1-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]ethyl]phenyl]benzamide is CC(c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CCN1CCSC1=O.
What is the InChIKey of N-[3-[1-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]ethyl]phenyl]benzamide?
The InChIKey is LQQUKRMHQBROGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-16(24(2)20(26)11-12-25-13-14-29-22(25)28)18-9-6-10-19(15-18)23-21(27)17-7-4-3-5-8-17/h3-10,15-16H,11-14H2,1-2H3,(H,23,27).
What are the key properties of N-[3-[1-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]ethyl]phenyl]benzamide?
N-[3-[1-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]ethyl]phenyl]benzamide has a molecular weight of 411.53 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]ethyl]phenyl]benzamide is sourced from PubChem (CID 46514639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).