N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-nitrophenoxy)butanamide

C19H16FN3O4S — CID 84560881

IUPACN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-nitrophenoxy)butanamide
SMILESO=C(CCCOc1ccccc1[N+](=O)[O-])Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C19H16FN3O4S/c20-14-9-7-13(8-10-14)15-12-28-19(21-15)22-18(24)6-3-11-27-17-5-2-1-4-16(17)23(25)26/h1-2,4-5,7-10,12H,3,6,11H2,(H,21,22,24)
InChIKeyOXJPANUFHPGZIF-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.66
Rot. Bonds8

About N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-nitrophenoxy)butanamide

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-nitrophenoxy)butanamide (PubChem CID 84560881) has the molecular formula C19H16FN3O4S and a molecular weight of 401.42 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-nitrophenoxy)butanamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-nitrophenoxy)butanamide
PubChem CID84560881
Molecular FormulaC19H16FN3O4S
Molecular Weight401.42 g/mol
Exact Mass401.08
IUPAC NameN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-nitrophenoxy)butanamide
SMILESO=C(CCCOc1ccccc1[N+](=O)[O-])Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C19H16FN3O4S/c20-14-9-7-13(8-10-14)15-12-28-19(21-15)22-18(24)6-3-11-27-17-5-2-1-4-16(17)23(25)26/h1-2,4-5,7-10,12H,3,6,11H2,(H,21,22,24)
InChIKeyOXJPANUFHPGZIF-UHFFFAOYSA-N
XLogP4.66
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.66
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

4-(2-fluorophenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 52715173
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 4848684
4-(2-aminophenoxy)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide
CID 84560731
methyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
CID 55753653
4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 2525275
2-(5-fluoro-2-nitrophenoxy)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 8873298
N-[4-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 8910755
4-(2-bromo-4-ethylphenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide
CID 19202822
2-(2-methyl-3-nitrophenoxy)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 60518149
4-(2-fluorophenoxy)-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]butanamide
CID 60550069
N-(4-methyl-1,3-thiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 2088036
2-(2-bromophenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 19178781

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-nitrophenoxy)butanamide?
The IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-nitrophenoxy)butanamide (CID 84560881) is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-nitrophenoxy)butanamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-nitrophenoxy)butanamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-nitrophenoxy)butanamide is O=C(CCCOc1ccccc1[N+](=O)[O-])Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-nitrophenoxy)butanamide?
The InChIKey is OXJPANUFHPGZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4S/c20-14-9-7-13(8-10-14)15-12-28-19(21-15)22-18(24)6-3-11-27-17-5-2-1-4-16(17)23(25)26/h1-2,4-5,7-10,12H,3,6,11H2,(H,21,22,24).
What are the key properties of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-nitrophenoxy)butanamide?
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-nitrophenoxy)butanamide has a molecular weight of 401.42 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-nitrophenoxy)butanamide is sourced from PubChem (CID 84560881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).