N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide

C25H23N3O2S — CID 60617359

IUPACN-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
SMILESCC(=O)Nc1ccc(NC(=O)C(C)(Cc2nc3ccccc3s2)c2ccccc2)cc1
InChIInChI=1S/C25H23N3O2S/c1-17(29)26-19-12-14-20(15-13-19)27-24(30)25(2,18-8-4-3-5-9-18)16-23-28-21-10-6-7-11-22(21)31-23/h3-15H,16H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyPDJVOQLLQBOYII-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.39
Rot. Bonds6

About N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide

N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide (PubChem CID 60617359) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
PubChem CID60617359
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC NameN-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
SMILESCC(=O)Nc1ccc(NC(=O)C(C)(Cc2nc3ccccc3s2)c2ccccc2)cc1
InChIInChI=1S/C25H23N3O2S/c1-17(29)26-19-12-14-20(15-13-19)27-24(30)25(2,18-8-4-3-5-9-18)16-23-28-21-10-6-7-11-22(21)31-23/h3-15H,16H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyPDJVOQLLQBOYII-UHFFFAOYSA-N
XLogP5.39
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-pyridin-4-ylpropanamide
CID 43072482
3-(1,3-benzothiazol-2-yl)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]-2-methyl-2-phenylpropanamide
CID 60553589
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
3-(1,3-benzothiazol-2-yl)-N-(2-hydroxyethyl)-2-methyl-2-phenylpropanamide
CID 110883737
3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]-N-ethylbenzamide
CID 75857663
(2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid
CID 119243708
(3S)-N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanamide
CID 29195645
2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
CID 8973831
(2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide
CID 52812485
N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 119476436
3-(1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-2-methyl-2-phenylpropanamide
CID 55675201
N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide;dihydrochloride
CID 119476435

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide?
The IUPAC name of N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide (CID 60617359) is N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide.
What is the SMILES notation for N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide?
The canonical SMILES for N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide is CC(=O)Nc1ccc(NC(=O)C(C)(Cc2nc3ccccc3s2)c2ccccc2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide?
The InChIKey is PDJVOQLLQBOYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-17(29)26-19-12-14-20(15-13-19)27-24(30)25(2,18-8-4-3-5-9-18)16-23-28-21-10-6-7-11-22(21)31-23/h3-15H,16H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide?
N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide has a molecular weight of 429.55 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide is sourced from PubChem (CID 60617359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).