2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]-N-(3-phenylpropyl)acetamide

C24H28N2O4S — CID 50790898

IUPAC2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]-N-(3-phenylpropyl)acetamide
SMILESCC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N(CC(=O)NCCCc2ccccc2)C1=O
InChIInChI=1S/C24H28N2O4S/c1-17(2)20-11-13-21(14-12-20)23-18(3)24(28)26(31(23,29)30)16-22(27)25-15-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-14,17H,7,10,15-16H2,1-3H3,(H,25,27)
InChIKeyQOQQMLKWZVIUMK-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.46
Rot. Bonds8

About 2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]-N-(3-phenylpropyl)acetamide

2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 50790898) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]-N-(3-phenylpropyl)acetamide
PubChem CID50790898
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]-N-(3-phenylpropyl)acetamide
SMILESCC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N(CC(=O)NCCCc2ccccc2)C1=O
InChIInChI=1S/C24H28N2O4S/c1-17(2)20-11-13-21(14-12-20)23-18(3)24(28)26(31(23,29)30)16-22(27)25-15-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-14,17H,7,10,15-16H2,1-3H3,(H,25,27)
InChIKeyQOQQMLKWZVIUMK-UHFFFAOYSA-N
XLogP3.46
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylphenyl)-2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]acetamide
CID 50790906
N-(4-ethylphenyl)-2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]acetamide
CID 50790879
N-[2-(4-propan-2-ylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 9290760
4-[[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide
CID 50790852
4-methyl-1,1-dioxo-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-one
CID 46338115
N-(3-phenylpropyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113110182
3-amino-N-[3-(4-propan-2-ylphenyl)propyl]propanamide;hydrochloride
CID 119322586
2-amino-N-[3-(4-propan-2-ylphenyl)propyl]acetamide;hydrochloride
CID 119322588
3-(3-phenylpropylamino)-N-(4-propan-2-ylphenyl)propanamide
CID 109030939
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 26661627
2-[benzyl(methylsulfonyl)amino]-N-[3-(4-propan-2-ylphenyl)propyl]acetamide
CID 100750228
2-(4-aminophenyl)-N-[3-(4-propan-2-ylphenyl)propyl]acetamide
CID 119781845

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]-N-(3-phenylpropyl)acetamide (CID 50790898) is 2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]-N-(3-phenylpropyl)acetamide is CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N(CC(=O)NCCCc2ccccc2)C1=O.
What is the InChIKey of 2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]-N-(3-phenylpropyl)acetamide?
The InChIKey is QOQQMLKWZVIUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-17(2)20-11-13-21(14-12-20)23-18(3)24(28)26(31(23,29)30)16-22(27)25-15-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-14,17H,7,10,15-16H2,1-3H3,(H,25,27).
What are the key properties of 2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]-N-(3-phenylpropyl)acetamide?
2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 440.57 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 50790898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).