2-[(5R)-2-(3-methylbutylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-phenoxyphenyl)acetamide

C22H25N3O3S — CID 135691753

IUPAC2-[(5R)-2-(3-methylbutylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-phenoxyphenyl)acetamide
SMILESCC(C)CC/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(Oc3ccccc3)cc2)S1
InChIInChI=1S/C22H25N3O3S/c1-15(2)12-13-23-22-25-21(27)19(29-22)14-20(26)24-16-8-10-18(11-9-16)28-17-6-4-3-5-7-17/h3-11,15,19H,12-14H2,1-2H3,(H,24,26)(H,23,25,27)/t19-/m1/s1
InChIKeyUNCJKUQUMBGMSW-LJQANCHMSA-N
MW411.53 g/mol
LogP4.44
Rot. Bonds8

About 2-[(5R)-2-(3-methylbutylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-phenoxyphenyl)acetamide

2-[(5R)-2-(3-methylbutylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 135691753) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[(5R)-2-(3-methylbutylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5R)-2-(3-methylbutylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-phenoxyphenyl)acetamide
PubChem CID135691753
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-[(5R)-2-(3-methylbutylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-phenoxyphenyl)acetamide
SMILESCC(C)CC/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(Oc3ccccc3)cc2)S1
InChIInChI=1S/C22H25N3O3S/c1-15(2)12-13-23-22-25-21(27)19(29-22)14-20(26)24-16-8-10-18(11-9-16)28-17-6-4-3-5-7-17/h3-11,15,19H,12-14H2,1-2H3,(H,24,26)(H,23,25,27)/t19-/m1/s1
InChIKeyUNCJKUQUMBGMSW-LJQANCHMSA-N
XLogP4.44
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(5S)-2-(3-methylbutylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135691768
2-[(5S)-4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide
CID 135692048
2-[(5S)-2-(3-methylbutylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-naphthalen-1-ylacetamide
CID 135691756
N-(4-fluorophenyl)-2-[(5R)-4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide
CID 135797709
2-[(5R)-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135692217
N-(3-chloro-2-methylphenyl)-2-[(5S)-2-(3-methylbutylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691749
N-(4-ethoxyphenyl)-2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetamide
CID 135456969
N-(4-bromophenyl)-2-[(5S)-2-(2-methoxyethylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691443
N-(4-bromophenyl)-2-[(5R)-2-butylimino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691786
2-[(5R)-2-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 135691792
2-[(5S)-2-(2-methoxyethylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 135704805
N-(4-butoxyphenyl)-2-[(5R)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 135764192

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-2-(3-methylbutylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of 2-[(5R)-2-(3-methylbutylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-phenoxyphenyl)acetamide (CID 135691753) is 2-[(5R)-2-(3-methylbutylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5R)-2-(3-methylbutylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[(5R)-2-(3-methylbutylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-phenoxyphenyl)acetamide is CC(C)CC/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(Oc3ccccc3)cc2)S1.
What is the InChIKey of 2-[(5R)-2-(3-methylbutylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-phenoxyphenyl)acetamide?
The InChIKey is UNCJKUQUMBGMSW-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15(2)12-13-23-22-25-21(27)19(29-22)14-20(26)24-16-8-10-18(11-9-16)28-17-6-4-3-5-7-17/h3-11,15,19H,12-14H2,1-2H3,(H,24,26)(H,23,25,27)/t19-/m1/s1.
What are the key properties of 2-[(5R)-2-(3-methylbutylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-phenoxyphenyl)acetamide?
2-[(5R)-2-(3-methylbutylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 411.53 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-2-(3-methylbutylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 135691753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).