4-(butylamino)-N-(5-cyano-1,3-thiazol-2-yl)-2-phenylbenzamide

C21H20N4OS — CID 166872979

IUPAC4-(butylamino)-N-(5-cyano-1,3-thiazol-2-yl)-2-phenylbenzamide
SMILESCCCCNc1ccc(C(=O)Nc2ncc(C#N)s2)c(-c2ccccc2)c1
InChIInChI=1S/C21H20N4OS/c1-2-3-11-23-16-9-10-18(19(12-16)15-7-5-4-6-8-15)20(26)25-21-24-14-17(13-22)27-21/h4-10,12,14,23H,2-3,11H2,1H3,(H,24,25,26)
InChIKeyGJMCQZZACREDCC-UHFFFAOYSA-N
MW376.49 g/mol
LogP5.15
Rot. Bonds7

About 4-(butylamino)-N-(5-cyano-1,3-thiazol-2-yl)-2-phenylbenzamide

4-(butylamino)-N-(5-cyano-1,3-thiazol-2-yl)-2-phenylbenzamide (PubChem CID 166872979) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 4-(butylamino)-N-(5-cyano-1,3-thiazol-2-yl)-2-phenylbenzamide.

Molecular Properties

Compound Name4-(butylamino)-N-(5-cyano-1,3-thiazol-2-yl)-2-phenylbenzamide
PubChem CID166872979
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name4-(butylamino)-N-(5-cyano-1,3-thiazol-2-yl)-2-phenylbenzamide
SMILESCCCCNc1ccc(C(=O)Nc2ncc(C#N)s2)c(-c2ccccc2)c1
InChIInChI=1S/C21H20N4OS/c1-2-3-11-23-16-9-10-18(19(12-16)15-7-5-4-6-8-15)20(26)25-21-24-14-17(13-22)27-21/h4-10,12,14,23H,2-3,11H2,1H3,(H,24,25,26)
InChIKeyGJMCQZZACREDCC-UHFFFAOYSA-N
XLogP5.15
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(butylamino)-2-phenyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
CID 166872971
4-(butylamino)-N-(5-nitro-4-phenylthiophen-2-yl)-2-phenylbenzamide
CID 167361726
(2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-methylhexanamide
CID 164639869
4-(butylamino)-N-(5-chloro-4-methyl-2,3-dihydro-1,3-thiazol-2-yl)-2-phenylbenzamide
CID 166873108
N-(5-cyano-1,3-thiazol-2-yl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 90603522
N-(5-cyano-1,3-thiazol-2-yl)-3-methylbenzamide
CID 90603545
N-(5-cyano-1,3-thiazol-2-yl)-2-phenylbutanamide
CID 90603621
1-(5-cyano-1,3-thiazol-2-yl)-3-(3-phenylpropyl)urea
CID 90603725
1-[5-(butylamino)-2-pyridinyl]-3-phenylurea
CID 113024016
N-(5-cyano-1,3-thiazol-2-yl)-4-ethoxybenzamide
CID 90603554
N-(5-cyano-1,3-thiazol-2-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 90603668
2-chloro-N-(5-cyano-1,3-thiazol-2-yl)acetamide
CID 166432032

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-N-(5-cyano-1,3-thiazol-2-yl)-2-phenylbenzamide?
The IUPAC name of 4-(butylamino)-N-(5-cyano-1,3-thiazol-2-yl)-2-phenylbenzamide (CID 166872979) is 4-(butylamino)-N-(5-cyano-1,3-thiazol-2-yl)-2-phenylbenzamide.
What is the SMILES notation for 4-(butylamino)-N-(5-cyano-1,3-thiazol-2-yl)-2-phenylbenzamide?
The canonical SMILES for 4-(butylamino)-N-(5-cyano-1,3-thiazol-2-yl)-2-phenylbenzamide is CCCCNc1ccc(C(=O)Nc2ncc(C#N)s2)c(-c2ccccc2)c1.
What is the InChIKey of 4-(butylamino)-N-(5-cyano-1,3-thiazol-2-yl)-2-phenylbenzamide?
The InChIKey is GJMCQZZACREDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-2-3-11-23-16-9-10-18(19(12-16)15-7-5-4-6-8-15)20(26)25-21-24-14-17(13-22)27-21/h4-10,12,14,23H,2-3,11H2,1H3,(H,24,25,26).
What are the key properties of 4-(butylamino)-N-(5-cyano-1,3-thiazol-2-yl)-2-phenylbenzamide?
4-(butylamino)-N-(5-cyano-1,3-thiazol-2-yl)-2-phenylbenzamide has a molecular weight of 376.49 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-N-(5-cyano-1,3-thiazol-2-yl)-2-phenylbenzamide is sourced from PubChem (CID 166872979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).