N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide

C21H22N4O4S — CID 16962834

IUPACN-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
SMILESCCOc1ccc(-c2nc(NC(=O)CCNc3ccccc3[N+](=O)[O-])sc2C)cc1
InChIInChI=1S/C21H22N4O4S/c1-3-29-16-10-8-15(9-11-16)20-14(2)30-21(24-20)23-19(26)12-13-22-17-6-4-5-7-18(17)25(27)28/h4-11,22H,3,12-13H2,1-2H3,(H,23,24,26)
InChIKeyPQMCZXSPPBYSKJ-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.87
Rot. Bonds9

About N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide

N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide (PubChem CID 16962834) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
PubChem CID16962834
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
SMILESCCOc1ccc(-c2nc(NC(=O)CCNc3ccccc3[N+](=O)[O-])sc2C)cc1
InChIInChI=1S/C21H22N4O4S/c1-3-29-16-10-8-15(9-11-16)20-14(2)30-21(24-20)23-19(26)12-13-22-17-6-4-5-7-18(17)25(27)28/h4-11,22H,3,12-13H2,1-2H3,(H,23,24,26)
InChIKeyPQMCZXSPPBYSKJ-UHFFFAOYSA-N
XLogP4.87
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.87
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-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]pentanamide
CID 3323337
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
CID 19228890
2-amino-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 39177185
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-fluorophenyl)acetamide
CID 2102510
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-propan-2-ylphenoxy)acetamide
CID 19228036
2-(benzenesulfonyl)-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 7254450
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 12525792
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406871
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314
3-(4-methoxyphenoxy)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide
CID 2388192
3-(2-nitroanilino)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide
CID 47044436
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 19227719

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide (CID 16962834) is N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide is CCOc1ccc(-c2nc(NC(=O)CCNc3ccccc3[N+](=O)[O-])sc2C)cc1.
What is the InChIKey of N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide?
The InChIKey is PQMCZXSPPBYSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-3-29-16-10-8-15(9-11-16)20-14(2)30-21(24-20)23-19(26)12-13-22-17-6-4-5-7-18(17)25(27)28/h4-11,22H,3,12-13H2,1-2H3,(H,23,24,26).
What are the key properties of N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide?
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide has a molecular weight of 426.50 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 16962834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).