3-(2-cyanopropan-2-yl)-N-[3-[2-hydroxyethyl(thiophen-3-yl)amino]-4-methylphenyl]benzamide

C24H25N3O2S — CID 89482366

IUPAC3-(2-cyanopropan-2-yl)-N-[3-[2-hydroxyethyl(thiophen-3-yl)amino]-4-methylphenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1N(CCO)c1ccsc1
InChIInChI=1S/C24H25N3O2S/c1-17-7-8-20(14-22(17)27(10-11-28)21-9-12-30-15-21)26-23(29)18-5-4-6-19(13-18)24(2,3)16-25/h4-9,12-15,28H,10-11H2,1-3H3,(H,26,29)
InChIKeyOEJWMPZOZGXALT-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.24
Rot. Bonds7

About 3-(2-cyanopropan-2-yl)-N-[3-[2-hydroxyethyl(thiophen-3-yl)amino]-4-methylphenyl]benzamide

3-(2-cyanopropan-2-yl)-N-[3-[2-hydroxyethyl(thiophen-3-yl)amino]-4-methylphenyl]benzamide (PubChem CID 89482366) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[3-[2-hydroxyethyl(thiophen-3-yl)amino]-4-methylphenyl]benzamide.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-N-[3-[2-hydroxyethyl(thiophen-3-yl)amino]-4-methylphenyl]benzamide
PubChem CID89482366
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name3-(2-cyanopropan-2-yl)-N-[3-[2-hydroxyethyl(thiophen-3-yl)amino]-4-methylphenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1N(CCO)c1ccsc1
InChIInChI=1S/C24H25N3O2S/c1-17-7-8-20(14-22(17)27(10-11-28)21-9-12-30-15-21)26-23(29)18-5-4-6-19(13-18)24(2,3)16-25/h4-9,12-15,28H,10-11H2,1-3H3,(H,26,29)
InChIKeyOEJWMPZOZGXALT-UHFFFAOYSA-N
XLogP5.24
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-fluoro-3-pyridinyl)-2-methylbenzamide
CID 68847839
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-[5-(methoxymethyl)-3-pyridinyl]-2-methylbenzamide
CID 68845465
N-[3-(4-aminophenoxy)-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 67313669
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzamide
CID 87763451
5-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-N-methylpyridine-3,5-dicarboxamide
CID 69443345
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(2-methyl-1,3-thiazol-5-yl)benzamide;formamide
CID 138690897
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-cyclohepta-1,4,6-trien-1-yl-2-methylbenzamide
CID 178031575
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-[5-(1H-pyrazol-4-yl)-3-pyridinyl]benzamide
CID 68844911
3-cyano-N-[3-(dimethylamino)-4-methylphenyl]benzamide
CID 115377455
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxyphenyl]benzamide
CID 139518756
4-methyl-N-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxy-N-thiophen-3-ylanilino)benzamide
CID 71071889
tert-butyl N-[4-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluorophenyl]carbamate
CID 137353517

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[3-[2-hydroxyethyl(thiophen-3-yl)amino]-4-methylphenyl]benzamide?
The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[3-[2-hydroxyethyl(thiophen-3-yl)amino]-4-methylphenyl]benzamide (CID 89482366) is 3-(2-cyanopropan-2-yl)-N-[3-[2-hydroxyethyl(thiophen-3-yl)amino]-4-methylphenyl]benzamide.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[3-[2-hydroxyethyl(thiophen-3-yl)amino]-4-methylphenyl]benzamide?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[3-[2-hydroxyethyl(thiophen-3-yl)amino]-4-methylphenyl]benzamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1N(CCO)c1ccsc1.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[3-[2-hydroxyethyl(thiophen-3-yl)amino]-4-methylphenyl]benzamide?
The InChIKey is OEJWMPZOZGXALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-17-7-8-20(14-22(17)27(10-11-28)21-9-12-30-15-21)26-23(29)18-5-4-6-19(13-18)24(2,3)16-25/h4-9,12-15,28H,10-11H2,1-3H3,(H,26,29).
What are the key properties of 3-(2-cyanopropan-2-yl)-N-[3-[2-hydroxyethyl(thiophen-3-yl)amino]-4-methylphenyl]benzamide?
3-(2-cyanopropan-2-yl)-N-[3-[2-hydroxyethyl(thiophen-3-yl)amino]-4-methylphenyl]benzamide has a molecular weight of 419.55 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-N-[3-[2-hydroxyethyl(thiophen-3-yl)amino]-4-methylphenyl]benzamide is sourced from PubChem (CID 89482366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).