4-(butylamino)-2-phenyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide

C21H20F3N3OS — CID 166872971

IUPAC4-(butylamino)-2-phenyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCCNc1ccc(C(=O)Nc2ncc(C(F)(F)F)s2)c(-c2ccccc2)c1
InChIInChI=1S/C21H20F3N3OS/c1-2-3-11-25-15-9-10-16(17(12-15)14-7-5-4-6-8-14)19(28)27-20-26-13-18(29-20)21(22,23)24/h4-10,12-13,25H,2-3,11H2,1H3,(H,26,27,28)
InChIKeyMHYBBOHYAUBBCR-UHFFFAOYSA-N
MW419.47 g/mol
LogP6.29
Rot. Bonds7

About 4-(butylamino)-2-phenyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide

4-(butylamino)-2-phenyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 166872971) has the molecular formula C21H20F3N3OS and a molecular weight of 419.47 g/mol. Its IUPAC name is 4-(butylamino)-2-phenyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(butylamino)-2-phenyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
PubChem CID166872971
Molecular FormulaC21H20F3N3OS
Molecular Weight419.47 g/mol
Exact Mass419.13
IUPAC Name4-(butylamino)-2-phenyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCCNc1ccc(C(=O)Nc2ncc(C(F)(F)F)s2)c(-c2ccccc2)c1
InChIInChI=1S/C21H20F3N3OS/c1-2-3-11-25-15-9-10-16(17(12-15)14-7-5-4-6-8-14)19(28)27-20-26-13-18(29-20)21(22,23)24/h4-10,12-13,25H,2-3,11H2,1H3,(H,26,27,28)
InChIKeyMHYBBOHYAUBBCR-UHFFFAOYSA-N
XLogP6.29
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(butylamino)-N-(5-cyano-1,3-thiazol-2-yl)-2-phenylbenzamide
CID 166872979
4-(butylamino)-N-(5-nitro-4-phenylthiophen-2-yl)-2-phenylbenzamide
CID 167361726
4-(butylamino)-N-(5-chloro-4-methyl-2,3-dihydro-1,3-thiazol-2-yl)-2-phenylbenzamide
CID 166873108
1-[5-(butylamino)-2-pyridinyl]-3-phenylurea
CID 113024016
6-oxo-6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]hexanoic acid
CID 167951864
3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122091221
N-butyl-2-phenylbenzamide
CID 21064565
N-(5-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)benzamide
CID 4813517
N-[4-phenyl-3-(trifluoromethoxy)phenyl]pentanamide
CID 175446008
N-[6-[3-(dimethylcarbamoylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 10184624
2-(2-amino-2-oxoethoxy)-N-(5-tert-butyl-1,3-thiazol-2-yl)benzamide
CID 167804221
1-[5-(butylamino)-2-hydroxyphenyl]ethanone
CID 53407143

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-2-phenyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(butylamino)-2-phenyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide (CID 166872971) is 4-(butylamino)-2-phenyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(butylamino)-2-phenyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(butylamino)-2-phenyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide is CCCCNc1ccc(C(=O)Nc2ncc(C(F)(F)F)s2)c(-c2ccccc2)c1.
What is the InChIKey of 4-(butylamino)-2-phenyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is MHYBBOHYAUBBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3OS/c1-2-3-11-25-15-9-10-16(17(12-15)14-7-5-4-6-8-14)19(28)27-20-26-13-18(29-20)21(22,23)24/h4-10,12-13,25H,2-3,11H2,1H3,(H,26,27,28).
What are the key properties of 4-(butylamino)-2-phenyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide?
4-(butylamino)-2-phenyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 419.47 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-2-phenyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 166872971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).