4-(dimethylamino)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-nitrobenzamide

C26H24N4O3S — CID 108738372

IUPAC4-(dimethylamino)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-nitrobenzamide
SMILESCc1ccc(-c2csc(-c3ccc(CNC(=O)c4ccc(N(C)C)c([N+](=O)[O-])c4)cc3)n2)cc1
InChIInChI=1S/C26H24N4O3S/c1-17-4-8-19(9-5-17)22-16-34-26(28-22)20-10-6-18(7-11-20)15-27-25(31)21-12-13-23(29(2)3)24(14-21)30(32)33/h4-14,16H,15H2,1-3H3,(H,27,31)
InChIKeyVQGMXAPTOMJWAO-UHFFFAOYSA-N
MW472.57 g/mol
LogP5.69
Rot. Bonds7

About 4-(dimethylamino)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-nitrobenzamide

4-(dimethylamino)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-nitrobenzamide (PubChem CID 108738372) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-nitrobenzamide
PubChem CID108738372
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name4-(dimethylamino)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-nitrobenzamide
SMILESCc1ccc(-c2csc(-c3ccc(CNC(=O)c4ccc(N(C)C)c([N+](=O)[O-])c4)cc3)n2)cc1
InChIInChI=1S/C26H24N4O3S/c1-17-4-8-19(9-5-17)22-16-34-26(28-22)20-10-6-18(7-11-20)15-27-25(31)21-12-13-23(29(2)3)24(14-21)30(32)33/h4-14,16H,15H2,1-3H3,(H,27,31)
InChIKeyVQGMXAPTOMJWAO-UHFFFAOYSA-N
XLogP5.69
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3,4-dimethyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]benzamide
CID 108738384
N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide
CID 27660355
N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 108725343
4-fluoro-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]benzamide
CID 108761184
4-methylsulfanyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-nitrobenzamide
CID 24509020
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
4-(dimethylamino)-3-nitro-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108748555
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 3935522
ethyl [4-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108761174
3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid
CID 108745373
1,1-diethyl-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea
CID 108738416
4-nitro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 54774026

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-(dimethylamino)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-nitrobenzamide (CID 108738372) is 4-(dimethylamino)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-(dimethylamino)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-nitrobenzamide is Cc1ccc(-c2csc(-c3ccc(CNC(=O)c4ccc(N(C)C)c([N+](=O)[O-])c4)cc3)n2)cc1.
What is the InChIKey of 4-(dimethylamino)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-nitrobenzamide?
The InChIKey is VQGMXAPTOMJWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-17-4-8-19(9-5-17)22-16-34-26(28-22)20-10-6-18(7-11-20)15-27-25(31)21-12-13-23(29(2)3)24(14-21)30(32)33/h4-14,16H,15H2,1-3H3,(H,27,31).
What are the key properties of 4-(dimethylamino)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-nitrobenzamide?
4-(dimethylamino)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-nitrobenzamide has a molecular weight of 472.57 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 108738372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).