5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfinylphenyl]-3-methyl-1,2-oxazole

C21H22N4O5S — CID 163952648

IUPAC5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfinylphenyl]-3-methyl-1,2-oxazole
SMILESCOc1ccc(-c2cc(C)no2)cc1S(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H22N4O5S/c1-15-13-20(30-22-15)16-3-8-19(29-2)21(14-16)31(28)24-11-9-23(10-12-24)17-4-6-18(7-5-17)25(26)27/h3-8,13-14H,9-12H2,1-2H3
InChIKeySAQPLZUQCOJHQI-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.41
Rot. Bonds6

About 5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfinylphenyl]-3-methyl-1,2-oxazole

5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfinylphenyl]-3-methyl-1,2-oxazole (PubChem CID 163952648) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfinylphenyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfinylphenyl]-3-methyl-1,2-oxazole
PubChem CID163952648
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfinylphenyl]-3-methyl-1,2-oxazole
SMILESCOc1ccc(-c2cc(C)no2)cc1S(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H22N4O5S/c1-15-13-20(30-22-15)16-3-8-19(29-2)21(14-16)31(28)24-11-9-23(10-12-24)17-4-6-18(7-5-17)25(26)27/h3-8,13-14H,9-12H2,1-2H3
InChIKeySAQPLZUQCOJHQI-UHFFFAOYSA-N
XLogP3.41
TPSA101.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]-3,4-dimethyl-1,2-oxazole
CID 46335668
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine
CID 19032451
5-[[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 30149597
1-(3-fluoro-4-methoxyphenyl)-4-(2-methyl-4-nitrophenyl)piperazine
CID 133348181
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838017
1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 8590975
N-(2-methoxy-5-methylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2958014
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 6737155
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7060345
(E)-3-(2-methoxy-5-methylphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 7601941

Frequently Asked Questions

What is the IUPAC name of 5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfinylphenyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfinylphenyl]-3-methyl-1,2-oxazole (CID 163952648) is 5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfinylphenyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfinylphenyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfinylphenyl]-3-methyl-1,2-oxazole is COc1ccc(-c2cc(C)no2)cc1S(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfinylphenyl]-3-methyl-1,2-oxazole?
The InChIKey is SAQPLZUQCOJHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-15-13-20(30-22-15)16-3-8-19(29-2)21(14-16)31(28)24-11-9-23(10-12-24)17-4-6-18(7-5-17)25(26)27/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfinylphenyl]-3-methyl-1,2-oxazole?
5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfinylphenyl]-3-methyl-1,2-oxazole has a molecular weight of 442.50 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfinylphenyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 163952648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).