5-[(E)-2-(4-nitrophenyl)ethenyl]-N-(4-piperidin-4-ylsulfinylphenyl)-1,3-thiazol-2-amine

C22H22N4O3S2 — CID 89362474

IUPAC5-[(E)-2-(4-nitrophenyl)ethenyl]-N-(4-piperidin-4-ylsulfinylphenyl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(/C=C/c2cnc(Nc3ccc(S(=O)C4CCNCC4)cc3)s2)cc1
InChIInChI=1S/C22H22N4O3S2/c27-26(28)18-6-1-16(2-7-18)3-8-19-15-24-22(30-19)25-17-4-9-20(10-5-17)31(29)21-11-13-23-14-12-21/h1-10,15,21,23H,11-14H2,(H,24,25)/b8-3+
InChIKeyWCDNQYXDEAQFBT-FPYGCLRLSA-N
MW454.58 g/mol
LogP4.82
Rot. Bonds7

About 5-[(E)-2-(4-nitrophenyl)ethenyl]-N-(4-piperidin-4-ylsulfinylphenyl)-1,3-thiazol-2-amine

5-[(E)-2-(4-nitrophenyl)ethenyl]-N-(4-piperidin-4-ylsulfinylphenyl)-1,3-thiazol-2-amine (PubChem CID 89362474) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 5-[(E)-2-(4-nitrophenyl)ethenyl]-N-(4-piperidin-4-ylsulfinylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(E)-2-(4-nitrophenyl)ethenyl]-N-(4-piperidin-4-ylsulfinylphenyl)-1,3-thiazol-2-amine
PubChem CID89362474
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Name5-[(E)-2-(4-nitrophenyl)ethenyl]-N-(4-piperidin-4-ylsulfinylphenyl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(/C=C/c2cnc(Nc3ccc(S(=O)C4CCNCC4)cc3)s2)cc1
InChIInChI=1S/C22H22N4O3S2/c27-26(28)18-6-1-16(2-7-18)3-8-19-15-24-22(30-19)25-17-4-9-20(10-5-17)31(29)21-11-13-23-14-12-21/h1-10,15,21,23H,11-14H2,(H,24,25)/b8-3+
InChIKeyWCDNQYXDEAQFBT-FPYGCLRLSA-N
XLogP4.82
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.82
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-[5-[(Z)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]acetamide
CID 86595596
N-methyl-3-(4-nitrophenyl)sulfinylcyclohexan-1-amine
CID 64717373
5-nitro-2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole;hydrochloride
CID 170987769
5-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine
CID 13443925
3-[2-(4-nitrophenyl)ethenyl]-1H-pyrrole
CID 67879707
(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine
CID 54606193
4,10-bis[(E)-2-(4-nitrophenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 101114775
5-nitro-2-piperidin-4-ylsulfinyl-1,3-benzoxazole
CID 71636108
1-[[4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]methyl]pyrrolidine-2,5-dione
CID 19024263
2-[2-(4-nitrophenyl)ethenyl]-1H-imidazole
CID 175851441
2-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1H-imidazole
CID 121220339
1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine
CID 59334459

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-nitrophenyl)ethenyl]-N-(4-piperidin-4-ylsulfinylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-[(E)-2-(4-nitrophenyl)ethenyl]-N-(4-piperidin-4-ylsulfinylphenyl)-1,3-thiazol-2-amine (CID 89362474) is 5-[(E)-2-(4-nitrophenyl)ethenyl]-N-(4-piperidin-4-ylsulfinylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(E)-2-(4-nitrophenyl)ethenyl]-N-(4-piperidin-4-ylsulfinylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(E)-2-(4-nitrophenyl)ethenyl]-N-(4-piperidin-4-ylsulfinylphenyl)-1,3-thiazol-2-amine is O=[N+]([O-])c1ccc(/C=C/c2cnc(Nc3ccc(S(=O)C4CCNCC4)cc3)s2)cc1.
What is the InChIKey of 5-[(E)-2-(4-nitrophenyl)ethenyl]-N-(4-piperidin-4-ylsulfinylphenyl)-1,3-thiazol-2-amine?
The InChIKey is WCDNQYXDEAQFBT-FPYGCLRLSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c27-26(28)18-6-1-16(2-7-18)3-8-19-15-24-22(30-19)25-17-4-9-20(10-5-17)31(29)21-11-13-23-14-12-21/h1-10,15,21,23H,11-14H2,(H,24,25)/b8-3+.
What are the key properties of 5-[(E)-2-(4-nitrophenyl)ethenyl]-N-(4-piperidin-4-ylsulfinylphenyl)-1,3-thiazol-2-amine?
5-[(E)-2-(4-nitrophenyl)ethenyl]-N-(4-piperidin-4-ylsulfinylphenyl)-1,3-thiazol-2-amine has a molecular weight of 454.58 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-nitrophenyl)ethenyl]-N-(4-piperidin-4-ylsulfinylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 89362474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).