N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine

C28H30N4O3S2 — CID 18812638

IUPACN-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2Cc2cccnc2)cc1
InChIInChI=1S/C28H30N4O3S2/c1-21-13-16-31(17-14-21)37(33,34)26-11-5-23(6-12-26)27-20-36-28(30-24-7-9-25(35-2)10-8-24)32(27)19-22-4-3-15-29-18-22/h3-12,15,18,20-21H,13-14,16-17,19H2,1-2H3/b30-28-
InChIKeyPRMYYNZDFDQLKC-HYOGKJQXSA-N
MW534.71 g/mol
LogP5.32
Rot. Bonds7

About N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine

N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine (PubChem CID 18812638) has the molecular formula C28H30N4O3S2 and a molecular weight of 534.71 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine
PubChem CID18812638
Molecular FormulaC28H30N4O3S2
Molecular Weight534.71 g/mol
Exact Mass534.18
IUPAC NameN-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2Cc2cccnc2)cc1
InChIInChI=1S/C28H30N4O3S2/c1-21-13-16-31(17-14-21)37(33,34)26-11-5-23(6-12-26)27-20-36-28(30-24-7-9-25(35-2)10-8-24)32(27)19-22-4-3-15-29-18-22/h3-12,15,18,20-21H,13-14,16-17,19H2,1-2H3/b30-28-
InChIKeyPRMYYNZDFDQLKC-HYOGKJQXSA-N
XLogP5.32
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.71
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-3-(2-phenylethyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812740
4-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-methoxyethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 18812782
4-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23737102
3-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 1017711
2-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]ethanol
CID 3665554
4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-N-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine
CID 3915117
1-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methylpiperidine
CID 66486087
4-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione
CID 118668150
N-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813022
3-benzyl-N-(4-methoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 163332770
4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine
CID 18812836
4-[4-(azepan-1-ylsulfonyl)phenyl]-3-tert-butyl-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 18812808

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine?
The IUPAC name of N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine (CID 18812638) is N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine is COc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2Cc2cccnc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine?
The InChIKey is PRMYYNZDFDQLKC-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H30N4O3S2/c1-21-13-16-31(17-14-21)37(33,34)26-11-5-23(6-12-26)27-20-36-28(30-24-7-9-25(35-2)10-8-24)32(27)19-22-4-3-15-29-18-22/h3-12,15,18,20-21H,13-14,16-17,19H2,1-2H3/b30-28-.
What are the key properties of N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine?
N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine has a molecular weight of 534.71 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 18812638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).