3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]-N-ethylbenzamide

C26H25N3O2S — CID 75857663

IUPAC3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(NC(=O)C(C)(Cc2nc3ccccc3s2)c2ccccc2)c1
InChIInChI=1S/C26H25N3O2S/c1-3-27-24(30)18-10-9-13-20(16-18)28-25(31)26(2,19-11-5-4-6-12-19)17-23-29-21-14-7-8-15-22(21)32-23/h4-16H,3,17H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyUPYXRCPPKOOKTO-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.19
Rot. Bonds7

About 3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]-N-ethylbenzamide

3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]-N-ethylbenzamide (PubChem CID 75857663) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is 3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]-N-ethylbenzamide
PubChem CID75857663
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Name3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(NC(=O)C(C)(Cc2nc3ccccc3s2)c2ccccc2)c1
InChIInChI=1S/C26H25N3O2S/c1-3-27-24(30)18-10-9-13-20(16-18)28-25(31)26(2,19-11-5-4-6-12-19)17-23-29-21-14-7-8-15-22(21)32-23/h4-16H,3,17H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyUPYXRCPPKOOKTO-UHFFFAOYSA-N
XLogP5.19
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.19
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
N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 60617359
3-(1,3-benzothiazol-2-yl)-N-(2-hydroxyethyl)-2-methyl-2-phenylpropanamide
CID 110883737
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
N-[3-[[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 60524689
(2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid
CID 119243708
3-(1,3-benzothiazol-2-yl)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]-2-methyl-2-phenylpropanamide
CID 60553589
3-(1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-2-methyl-2-phenylpropanamide
CID 55675201
2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
CID 8973831
N-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropanecarbonylamino)benzamide
CID 38135778
N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 119476436
3-(1,3-benzothiazol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-2-phenylpropanamide
CID 55556956

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]-N-ethylbenzamide?
The IUPAC name of 3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]-N-ethylbenzamide (CID 75857663) is 3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]-N-ethylbenzamide.
What is the SMILES notation for 3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]-N-ethylbenzamide?
The canonical SMILES for 3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]-N-ethylbenzamide is CCNC(=O)c1cccc(NC(=O)C(C)(Cc2nc3ccccc3s2)c2ccccc2)c1.
What is the InChIKey of 3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]-N-ethylbenzamide?
The InChIKey is UPYXRCPPKOOKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-3-27-24(30)18-10-9-13-20(16-18)28-25(31)26(2,19-11-5-4-6-12-19)17-23-29-21-14-7-8-15-22(21)32-23/h4-16H,3,17H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of 3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]-N-ethylbenzamide?
3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]-N-ethylbenzamide has a molecular weight of 443.57 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]-N-ethylbenzamide is sourced from PubChem (CID 75857663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).