N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-3,5-dinitrobenzamide

C21H20N4O5S — CID 141313779

IUPACN-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-3,5-dinitrobenzamide
SMILESCC(C)(C)c1nc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc1Cc1ccccc1
InChIInChI=1S/C21H20N4O5S/c1-21(2,3)18-17(9-13-7-5-4-6-8-13)31-20(22-18)23-19(26)14-10-15(24(27)28)12-16(11-14)25(29)30/h4-8,10-12H,9H2,1-3H3,(H,22,23,26)
InChIKeyYLLMNFMVTIERMC-UHFFFAOYSA-N
MW440.48 g/mol
LogP5.10
Rot. Bonds6

About N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-3,5-dinitrobenzamide

N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-3,5-dinitrobenzamide (PubChem CID 141313779) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-3,5-dinitrobenzamide
PubChem CID141313779
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC NameN-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-3,5-dinitrobenzamide
SMILESCC(C)(C)c1nc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc1Cc1ccccc1
InChIInChI=1S/C21H20N4O5S/c1-21(2,3)18-17(9-13-7-5-4-6-8-13)31-20(22-18)23-19(26)14-10-15(24(27)28)12-16(11-14)25(29)30/h4-8,10-12H,9H2,1-3H3,(H,22,23,26)
InChIKeyYLLMNFMVTIERMC-UHFFFAOYSA-N
XLogP5.10
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
CID 71617410
N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-4-chlorobenzamide;hydrobromide
CID 141313772
N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-2-chlorobenzamide
CID 141313770
N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
CID 71626014
N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-chlorobenzamide
CID 71617406
4-chloro-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 43836533
N-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 723009
N-[4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 141338934
N-[4-tert-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide
CID 141352348
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-4-methylbenzamide
CID 43837130
ethyl 3-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 52699326

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-3,5-dinitrobenzamide?
The IUPAC name of N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-3,5-dinitrobenzamide (CID 141313779) is N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-3,5-dinitrobenzamide is CC(C)(C)c1nc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc1Cc1ccccc1.
What is the InChIKey of N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-3,5-dinitrobenzamide?
The InChIKey is YLLMNFMVTIERMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-21(2,3)18-17(9-13-7-5-4-6-8-13)31-20(22-18)23-19(26)14-10-15(24(27)28)12-16(11-14)25(29)30/h4-8,10-12H,9H2,1-3H3,(H,22,23,26).
What are the key properties of N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-3,5-dinitrobenzamide?
N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-3,5-dinitrobenzamide has a molecular weight of 440.48 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-3,5-dinitrobenzamide is sourced from PubChem (CID 141313779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).