5-(4-methylphenyl)-4-methylsulfanyl-3-(4-nitrophenyl)-2-piperidin-1-yl-2H-1,3-thiazole

C22H25N3O2S2 — CID 10094064

IUPAC5-(4-methylphenyl)-4-methylsulfanyl-3-(4-nitrophenyl)-2-piperidin-1-yl-2H-1,3-thiazole
SMILESCSC1=C(c2ccc(C)cc2)SC(N2CCCCC2)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H25N3O2S2/c1-16-6-8-17(9-7-16)20-21(28-2)24(18-10-12-19(13-11-18)25(26)27)22(29-20)23-14-4-3-5-15-23/h6-13,22H,3-5,14-15H2,1-2H3
InChIKeyOOTPVZHWEFLNFL-UHFFFAOYSA-N
MW427.60 g/mol
LogP5.92
Rot. Bonds5

About 5-(4-methylphenyl)-4-methylsulfanyl-3-(4-nitrophenyl)-2-piperidin-1-yl-2H-1,3-thiazole

5-(4-methylphenyl)-4-methylsulfanyl-3-(4-nitrophenyl)-2-piperidin-1-yl-2H-1,3-thiazole (PubChem CID 10094064) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 5-(4-methylphenyl)-4-methylsulfanyl-3-(4-nitrophenyl)-2-piperidin-1-yl-2H-1,3-thiazole.

Molecular Properties

Compound Name5-(4-methylphenyl)-4-methylsulfanyl-3-(4-nitrophenyl)-2-piperidin-1-yl-2H-1,3-thiazole
PubChem CID10094064
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC Name5-(4-methylphenyl)-4-methylsulfanyl-3-(4-nitrophenyl)-2-piperidin-1-yl-2H-1,3-thiazole
SMILESCSC1=C(c2ccc(C)cc2)SC(N2CCCCC2)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H25N3O2S2/c1-16-6-8-17(9-7-16)20-21(28-2)24(18-10-12-19(13-11-18)25(26)27)22(29-20)23-14-4-3-5-15-23/h6-13,22H,3-5,14-15H2,1-2H3
InChIKeyOOTPVZHWEFLNFL-UHFFFAOYSA-N
XLogP5.92
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.60
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-[4-(4-nitrophenyl)phenyl]piperidine
CID 22899688
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-[(4S,5R)-1-(4-nitrophenyl)-2-phenyl-5-piperidin-1-yl-4,5-dihydroimidazol-4-yl]piperidine
CID 92569436
(3aS,6aR)-1-(4-methylphenyl)-3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 42589416
(3R)-1-(4-nitrophenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 7310610
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
[4-(azocan-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 5152218
4-[2,5-bis(4-methylphenyl)-4-(4-nitrophenyl)pyrrolo[3,2-b]pyrrol-1-yl]aniline
CID 134566023
1-(4-nitrophenyl)sulfanylpyrrolidine
CID 23789831
1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-4-methylsulfanyl-3-(4-nitrophenyl)-2-piperidin-1-yl-2H-1,3-thiazole?
The IUPAC name of 5-(4-methylphenyl)-4-methylsulfanyl-3-(4-nitrophenyl)-2-piperidin-1-yl-2H-1,3-thiazole (CID 10094064) is 5-(4-methylphenyl)-4-methylsulfanyl-3-(4-nitrophenyl)-2-piperidin-1-yl-2H-1,3-thiazole.
What is the SMILES notation for 5-(4-methylphenyl)-4-methylsulfanyl-3-(4-nitrophenyl)-2-piperidin-1-yl-2H-1,3-thiazole?
The canonical SMILES for 5-(4-methylphenyl)-4-methylsulfanyl-3-(4-nitrophenyl)-2-piperidin-1-yl-2H-1,3-thiazole is CSC1=C(c2ccc(C)cc2)SC(N2CCCCC2)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(4-methylphenyl)-4-methylsulfanyl-3-(4-nitrophenyl)-2-piperidin-1-yl-2H-1,3-thiazole?
The InChIKey is OOTPVZHWEFLNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-16-6-8-17(9-7-16)20-21(28-2)24(18-10-12-19(13-11-18)25(26)27)22(29-20)23-14-4-3-5-15-23/h6-13,22H,3-5,14-15H2,1-2H3.
What are the key properties of 5-(4-methylphenyl)-4-methylsulfanyl-3-(4-nitrophenyl)-2-piperidin-1-yl-2H-1,3-thiazole?
5-(4-methylphenyl)-4-methylsulfanyl-3-(4-nitrophenyl)-2-piperidin-1-yl-2H-1,3-thiazole has a molecular weight of 427.60 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-4-methylsulfanyl-3-(4-nitrophenyl)-2-piperidin-1-yl-2H-1,3-thiazole is sourced from PubChem (CID 10094064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).