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

C22H24N4O4S — CID 24552949

IUPAC4-(2-methoxyethylamino)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-3-nitrobenzamide
SMILESCOCCNc1ccc(C(=O)NCCc2ccc(-c3csc(C)n3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H24N4O4S/c1-15-25-20(14-31-15)17-5-3-16(4-6-17)9-10-24-22(27)18-7-8-19(23-11-12-30-2)21(13-18)26(28)29/h3-8,13-14,23H,9-12H2,1-2H3,(H,24,27)
InChIKeyWLUWDGRRAWNWBJ-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.06
Rot. Bonds10

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

4-(2-methoxyethylamino)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-3-nitrobenzamide (PubChem CID 24552949) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 4-(2-methoxyethylamino)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(2-methoxyethylamino)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-3-nitrobenzamide
PubChem CID24552949
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name4-(2-methoxyethylamino)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-3-nitrobenzamide
SMILESCOCCNc1ccc(C(=O)NCCc2ccc(-c3csc(C)n3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H24N4O4S/c1-15-25-20(14-31-15)17-5-3-16(4-6-17)9-10-24-22(27)18-7-8-19(23-11-12-30-2)21(13-18)26(28)29/h3-8,13-14,23H,9-12H2,1-2H3,(H,24,27)
InChIKeyWLUWDGRRAWNWBJ-UHFFFAOYSA-N
XLogP4.06
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-methoxy-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 55434098
4-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 16568166
2-(2-methoxyethoxy)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide
CID 108725440
4-methylsulfanyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-nitrobenzamide
CID 24509020
N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide;hydrochloride
CID 52984164
4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 35864190
N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-1,3-benzothiazole-6-carboxamide
CID 9292042
4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide
CID 18110138
3-methyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-nitrobenzamide
CID 16960634
N-(4-ethylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826267
4-cyano-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 16568157
N-[(4-acetamidophenyl)methyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 24628947

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylamino)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-3-nitrobenzamide?
The IUPAC name of 4-(2-methoxyethylamino)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-3-nitrobenzamide (CID 24552949) is 4-(2-methoxyethylamino)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(2-methoxyethylamino)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-(2-methoxyethylamino)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-3-nitrobenzamide is COCCNc1ccc(C(=O)NCCc2ccc(-c3csc(C)n3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-methoxyethylamino)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-3-nitrobenzamide?
The InChIKey is WLUWDGRRAWNWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-15-25-20(14-31-15)17-5-3-16(4-6-17)9-10-24-22(27)18-7-8-19(23-11-12-30-2)21(13-18)26(28)29/h3-8,13-14,23H,9-12H2,1-2H3,(H,24,27).
What are the key properties of 4-(2-methoxyethylamino)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-3-nitrobenzamide?
4-(2-methoxyethylamino)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-3-nitrobenzamide has a molecular weight of 440.53 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylamino)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 24552949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).