5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(2-methyl-1,3-thiazol-5-yl)benzamide;formamide

C24H25N5O3S — CID 138690897

IUPAC5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(2-methyl-1,3-thiazol-5-yl)benzamide;formamide
SMILESCc1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)s1.NC=O
InChIInChI=1S/C23H22N4O2S.CH3NO/c1-14-8-9-18(11-19(14)22(29)27-20-12-25-15(2)30-20)26-21(28)16-6-5-7-17(10-16)23(3,4)13-24;2-1-3/h5-12H,1-4H3,(H,26,28)(H,27,29);1H,(H2,2,3)
InChIKeyROUSIBYYPLSVLB-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.17
Rot. Bonds5

About 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(2-methyl-1,3-thiazol-5-yl)benzamide;formamide

5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(2-methyl-1,3-thiazol-5-yl)benzamide;formamide (PubChem CID 138690897) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(2-methyl-1,3-thiazol-5-yl)benzamide;formamide.

Molecular Properties

Compound Name5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(2-methyl-1,3-thiazol-5-yl)benzamide;formamide
PubChem CID138690897
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(2-methyl-1,3-thiazol-5-yl)benzamide;formamide
SMILESCc1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)s1.NC=O
InChIInChI=1S/C23H22N4O2S.CH3NO/c1-14-8-9-18(11-19(14)22(29)27-20-12-25-15(2)30-20)26-21(28)16-6-5-7-17(10-16)23(3,4)13-24;2-1-3/h5-12H,1-4H3,(H,26,28)(H,27,29);1H,(H2,2,3)
InChIKeyROUSIBYYPLSVLB-UHFFFAOYSA-N
XLogP4.17
TPSA137.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.17
H-Bond Donors ≤ 53
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]-N-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzamide
CID 87763451
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
N-[3-(8-amino-4-oxoquinazolin-3-yl)-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 69226615
1-amino-N-[5-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide
CID 118090793
3-(2-cyanopropan-2-yl)-N-[3-[2-hydroxyethyl(thiophen-3-yl)amino]-4-methylphenyl]benzamide
CID 89482366

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(2-methyl-1,3-thiazol-5-yl)benzamide;formamide?
The IUPAC name of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(2-methyl-1,3-thiazol-5-yl)benzamide;formamide (CID 138690897) is 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(2-methyl-1,3-thiazol-5-yl)benzamide;formamide.
What is the SMILES notation for 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(2-methyl-1,3-thiazol-5-yl)benzamide;formamide?
The canonical SMILES for 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(2-methyl-1,3-thiazol-5-yl)benzamide;formamide is Cc1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)s1.NC=O.
What is the InChIKey of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(2-methyl-1,3-thiazol-5-yl)benzamide;formamide?
The InChIKey is ROUSIBYYPLSVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S.CH3NO/c1-14-8-9-18(11-19(14)22(29)27-20-12-25-15(2)30-20)26-21(28)16-6-5-7-17(10-16)23(3,4)13-24;2-1-3/h5-12H,1-4H3,(H,26,28)(H,27,29);1H,(H2,2,3).
What are the key properties of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(2-methyl-1,3-thiazol-5-yl)benzamide;formamide?
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(2-methyl-1,3-thiazol-5-yl)benzamide;formamide has a molecular weight of 463.56 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 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]-2-methyl-N-(2-methyl-1,3-thiazol-5-yl)benzamide;formamide is sourced from PubChem (CID 138690897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).