4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide

C20H19N3O3S — CID 19181134

IUPAC4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C20H19N3O3S/c1-20(2,3)15-9-7-13(8-10-15)18(24)22-19-21-17(12-27-19)14-5-4-6-16(11-14)23(25)26/h4-12H,1-3H3,(H,21,22,24)
InChIKeyDCLMAHCNXGFCIF-UHFFFAOYSA-N
MW381.46 g/mol
LogP5.27
Rot. Bonds4

About 4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide

4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 19181134) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID19181134
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C20H19N3O3S/c1-20(2,3)15-9-7-13(8-10-15)18(24)22-19-21-17(12-27-19)14-5-4-6-16(11-14)23(25)26/h4-12H,1-3H3,(H,21,22,24)
InChIKeyDCLMAHCNXGFCIF-UHFFFAOYSA-N
XLogP5.27
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.46
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-ethylsulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 7295253
4-[cyclopropyl(methyl)sulfamoyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 41363905
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278
5,6-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 8748712
5-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 1247348
3-bromo-4-ethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 2233229
4-tert-butyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 4034255
(2S)-2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2384514
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1194542
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide
CID 16804300
4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 55334199
1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide (CID 19181134) is 4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is DCLMAHCNXGFCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-20(2,3)15-9-7-13(8-10-15)18(24)22-19-21-17(12-27-19)14-5-4-6-16(11-14)23(25)26/h4-12H,1-3H3,(H,21,22,24).
What are the key properties of 4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 381.46 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 19181134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).