5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzamide

C23H20N4O3S — CID 87763451

IUPAC5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1cnc(C=O)s1
InChIInChI=1S/C23H20N4O3S/c1-14-7-8-17(10-18(14)22(30)27-19-11-25-20(12-28)31-19)26-21(29)15-5-4-6-16(9-15)23(2,3)13-24/h4-12H,1-3H3,(H,26,29)(H,27,30)
InChIKeyRLLIEIJNXBYUGK-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.57
Rot. Bonds6

About 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzamide

5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzamide (PubChem CID 87763451) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzamide.

Molecular Properties

Compound Name5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzamide
PubChem CID87763451
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1cnc(C=O)s1
InChIInChI=1S/C23H20N4O3S/c1-14-7-8-17(10-18(14)22(30)27-19-11-25-20(12-28)31-19)26-21(29)15-5-4-6-16(9-15)23(2,3)13-24/h4-12H,1-3H3,(H,26,29)(H,27,30)
InChIKeyRLLIEIJNXBYUGK-UHFFFAOYSA-N
XLogP4.57
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(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
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-[5-(1H-pyrazol-4-yl)-3-pyridinyl]benzamide
CID 68844911
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-cyclohepta-1,4,6-trien-1-yl-2-methylbenzamide
CID 178031575
N-(6-amino-5-chloro-3-pyridinyl)-5-[[3-(2-cyanobutan-2-yl)benzoyl]amino]-2-methylbenzamide
CID 68844750
5-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-N-methylpyridine-3,5-dicarboxamide
CID 69443345
N-[3-(4-aminophenoxy)-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 67313669
N-(6-acetamido-3-pyridinyl)-5-[[3-(3,4-dihydroxy-2-methylbutan-2-yl)benzoyl]amino]-2-methylbenzamide
CID 68878635
3-(2-cyanopropan-2-yl)-N-[3-[(5-nitropyrimidin-2-yl)amino]phenyl]benzamide
CID 123994512
3-(2-cyanopropan-2-yl)-N-[3-[2-hydroxyethyl(thiophen-3-yl)amino]-4-methylphenyl]benzamide
CID 89482366
2-chloro-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 71456645

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzamide?
The IUPAC name of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzamide (CID 87763451) is 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzamide.
What is the SMILES notation for 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzamide?
The canonical SMILES for 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1cnc(C=O)s1.
What is the InChIKey of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzamide?
The InChIKey is RLLIEIJNXBYUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-14-7-8-17(10-18(14)22(30)27-19-11-25-20(12-28)31-19)26-21(29)15-5-4-6-16(9-15)23(2,3)13-24/h4-12H,1-3H3,(H,26,29)(H,27,30).
What are the key properties of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzamide?
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzamide has a molecular weight of 432.51 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzamide is sourced from PubChem (CID 87763451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).