3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide

C19H16N4O5S — CID 17361413

IUPAC3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
SMILESCc1cc(OCC(=O)Nc2cccc(C(=O)Nc3nccs3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O5S/c1-12-9-15(5-6-16(12)23(26)27)28-11-17(24)21-14-4-2-3-13(10-14)18(25)22-19-20-7-8-29-19/h2-10H,11H2,1H3,(H,21,24)(H,20,22,25)
InChIKeyAINPJAQHKVEHOG-UHFFFAOYSA-N
MW412.43 g/mol
LogP3.63
Rot. Bonds7

About 3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide

3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 17361413) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is 3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID17361413
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC Name3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
SMILESCc1cc(OCC(=O)Nc2cccc(C(=O)Nc3nccs3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O5S/c1-12-9-15(5-6-16(12)23(26)27)28-11-17(24)21-14-4-2-3-13(10-14)18(25)22-19-20-7-8-29-19/h2-10H,11H2,1H3,(H,21,24)(H,20,22,25)
InChIKeyAINPJAQHKVEHOG-UHFFFAOYSA-N
XLogP3.63
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-(1,3-thiazol-2-yl)-3-[[2-(2,4,5-trimethylphenoxy)acetyl]amino]benzamide
CID 17296385
N,N-diethyl-3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]benzamide
CID 8648051
3-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 1116727
4-[[2-(3-nitrophenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 17361484
3-(2-methylprop-2-enoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 6473256
3,4-dimethyl-N-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide
CID 9321514
2-(3-methyl-4-nitrophenoxy)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 41458994
2-(3-methyl-4-nitrophenoxy)-N-(4-propan-2-yloxyphenyl)acetamide
CID 1406826
N-tert-butyl-3-[[2-(4-nitrophenoxy)acetyl]amino]benzamide
CID 9323564
3-[[2-(4-methylphenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 26164547
2-(3-bromophenoxy)-N-(4-methyl-3-nitrophenyl)acetamide
CID 23966900
N-cyclopropyl-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]thiophene-3-carboxamide
CID 1247216

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide (CID 17361413) is 3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide is Cc1cc(OCC(=O)Nc2cccc(C(=O)Nc3nccs3)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is AINPJAQHKVEHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5S/c1-12-9-15(5-6-16(12)23(26)27)28-11-17(24)21-14-4-2-3-13(10-14)18(25)22-19-20-7-8-29-19/h2-10H,11H2,1H3,(H,21,24)(H,20,22,25).
What are the key properties of 3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide?
3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 412.43 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 17361413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).