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

C20H19N3O3S — CID 16960634

IUPAC3-methyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-nitrobenzamide
SMILESCc1nc(-c2ccc(CCNC(=O)c3cccc(C)c3[N+](=O)[O-])cc2)cs1
InChIInChI=1S/C20H19N3O3S/c1-13-4-3-5-17(19(13)23(25)26)20(24)21-11-10-15-6-8-16(9-7-15)18-12-27-14(2)22-18/h3-9,12H,10-11H2,1-2H3,(H,21,24)
InChIKeyRGQJCJDPKSXJME-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.31
Rot. Bonds6

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

3-methyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-nitrobenzamide (PubChem CID 16960634) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-methyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-nitrobenzamide
PubChem CID16960634
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name3-methyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-nitrobenzamide
SMILESCc1nc(-c2ccc(CCNC(=O)c3cccc(C)c3[N+](=O)[O-])cc2)cs1
InChIInChI=1S/C20H19N3O3S/c1-13-4-3-5-17(19(13)23(25)26)20(24)21-11-10-15-6-8-16(9-7-15)18-12-27-14(2)22-18/h3-9,12H,10-11H2,1-2H3,(H,21,24)
InChIKeyRGQJCJDPKSXJME-UHFFFAOYSA-N
XLogP4.31
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.31
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'}

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Related Compounds

2-methylsulfanyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 25401259
2,3-dimethoxy-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 55434413
3-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-nitrobenzamide
CID 30858602
N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide;hydrochloride
CID 52984164
4-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 16568166
3-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide
CID 106050016
2,4-dichloro-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 108725447
5-(4-fluorophenyl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 16599700
3-amino-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
CID 119308376
4-methoxy-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 55434098
N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 24552868
N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 55768756

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-nitrobenzamide?
The IUPAC name of 3-methyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-nitrobenzamide (CID 16960634) is 3-methyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-nitrobenzamide is Cc1nc(-c2ccc(CCNC(=O)c3cccc(C)c3[N+](=O)[O-])cc2)cs1.
What is the InChIKey of 3-methyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-nitrobenzamide?
The InChIKey is RGQJCJDPKSXJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-13-4-3-5-17(19(13)23(25)26)20(24)21-11-10-15-6-8-16(9-7-15)18-12-27-14(2)22-18/h3-9,12H,10-11H2,1-2H3,(H,21,24).
What are the key properties of 3-methyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-nitrobenzamide?
3-methyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-nitrobenzamide has a molecular weight of 381.46 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-nitrobenzamide is sourced from PubChem (CID 16960634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).