N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide

C21H21N3O4S — CID 19197460

IUPACN-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide
SMILESCCCCOc1ccc(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3C)n2)cc1
InChIInChI=1S/C21H21N3O4S/c1-3-4-12-28-16-10-8-15(9-11-16)18-13-29-21(22-18)23-20(25)17-6-5-7-19(14(17)2)24(26)27/h5-11,13H,3-4,12H2,1-2H3,(H,22,23,25)
InChIKeyJRJUSPITLFWZFA-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.46
Rot. Bonds8

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

N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide (PubChem CID 19197460) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide
PubChem CID19197460
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide
SMILESCCCCOc1ccc(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3C)n2)cc1
InChIInChI=1S/C21H21N3O4S/c1-3-4-12-28-16-10-8-15(9-11-16)18-13-29-21(22-18)23-20(25)17-6-5-7-19(14(17)2)24(26)27/h5-11,13H,3-4,12H2,1-2H3,(H,22,23,25)
InChIKeyJRJUSPITLFWZFA-UHFFFAOYSA-N
XLogP5.46
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-nitro-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 19197461
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 19197481
5-methylsulfanyl-2-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 27873181
2-methoxy-5-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 9047093
2,3-dichloro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 16550460
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 19219294
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 19195208
2-methyl-3-nitro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 8914285
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-pentoxybenzamide
CID 4646219
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4,6-dimethylpyridine-2-carboxamide
CID 19224461
5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 47846073
2-(2-methyl-3-nitrophenoxy)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 60518149

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide (CID 19197460) is N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide is CCCCOc1ccc(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3C)n2)cc1.
What is the InChIKey of N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide?
The InChIKey is JRJUSPITLFWZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-4-12-28-16-10-8-15(9-11-16)18-13-29-21(22-18)23-20(25)17-6-5-7-19(14(17)2)24(26)27/h5-11,13H,3-4,12H2,1-2H3,(H,22,23,25).
What are the key properties of N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide?
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide has a molecular weight of 411.48 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 19197460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).