N-[4-tert-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide

C22H23N3O3S — CID 141352348

IUPACN-[4-tert-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide
SMILESCC(C)(C)c1nc(NC(=O)c2ccccc2)sc1C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C22H23N3O3S/c1-22(2,3)19-18(17(14-25(27)28)15-10-6-4-7-11-15)29-21(23-19)24-20(26)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3,(H,23,24,26)
InChIKeyDPUCNJNDPWJWAT-UHFFFAOYSA-N
MW409.51 g/mol
LogP5.10
Rot. Bonds6

About N-[4-tert-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide

N-[4-tert-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 141352348) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[4-tert-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-tert-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide
PubChem CID141352348
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-[4-tert-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide
SMILESCC(C)(C)c1nc(NC(=O)c2ccccc2)sc1C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C22H23N3O3S/c1-22(2,3)19-18(17(14-25(27)28)15-10-6-4-7-11-15)29-21(23-19)24-20(26)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3,(H,23,24,26)
InChIKeyDPUCNJNDPWJWAT-UHFFFAOYSA-N
XLogP5.10
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.10
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'}

Analyze N-[4-tert-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[4-tert-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide (CID 141352348) is N-[4-tert-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[4-tert-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[4-tert-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide is CC(C)(C)c1nc(NC(=O)c2ccccc2)sc1C(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N-[4-tert-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is DPUCNJNDPWJWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-22(2,3)19-18(17(14-25(27)28)15-10-6-4-7-11-15)29-21(23-19)24-20(26)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3,(H,23,24,26).
What are the key properties of N-[4-tert-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide?
N-[4-tert-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 409.51 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-tert-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 141352348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).