4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine

C23H26N4O4S2 — CID 6854959

IUPAC4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESCOc1ccc(/C=N\Nc2nc(-c3cccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)c3)cs2)cc1
InChIInChI=1S/C23H26N4O4S2/c1-16-13-27(14-17(2)31-16)33(28,29)21-6-4-5-19(11-21)22-15-32-23(25-22)26-24-12-18-7-9-20(30-3)10-8-18/h4-12,15-17H,13-14H2,1-3H3,(H,25,26)/b24-12-/t16-,17-/m0/s1
InChIKeyIWMPEUYUPSOFNZ-LKTRMCAWSA-N
MW486.62 g/mol
LogP4.06
Rot. Bonds7

About 4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine

4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine (PubChem CID 6854959) has the molecular formula C23H26N4O4S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
PubChem CID6854959
Molecular FormulaC23H26N4O4S2
Molecular Weight486.62 g/mol
Exact Mass486.14
IUPAC Name4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESCOc1ccc(/C=N\Nc2nc(-c3cccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)c3)cs2)cc1
InChIInChI=1S/C23H26N4O4S2/c1-16-13-27(14-17(2)31-16)33(28,29)21-6-4-5-19(11-21)22-15-32-23(25-22)26-24-12-18-7-9-20(30-3)10-8-18/h4-12,15-17H,13-14H2,1-3H3,(H,25,26)/b24-12-/t16-,17-/m0/s1
InChIKeyIWMPEUYUPSOFNZ-LKTRMCAWSA-N
XLogP4.06
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-1,3-thiazol-2-amine
CID 27571794
N-[(2-chlorophenyl)methylideneamino]-4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1,3-thiazol-2-amine
CID 4701476
4-[(E)-[[4-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 135607803
4-[[[4-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 4701593
N-[(4-methylphenyl)methylideneamino]-4-(3-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 4701516
N-[(3-chlorophenyl)methylideneamino]-4-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-amine
CID 4701488
2-methoxy-4-[(Z)-[[4-(3-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 135650246
4-[3-(azepan-1-ylsulfonyl)phenyl]-N-[(4-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 4701555
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 6276598
3-[[[4-(3-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 1402433
2-ethoxy-4-[[[4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 4701491
2-ethoxy-4-[[[4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 1400261

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine (CID 6854959) is 4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine is COc1ccc(/C=N\Nc2nc(-c3cccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)c3)cs2)cc1.
What is the InChIKey of 4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is IWMPEUYUPSOFNZ-LKTRMCAWSA-N. The full InChI is InChI=1S/C23H26N4O4S2/c1-16-13-27(14-17(2)31-16)33(28,29)21-6-4-5-19(11-21)22-15-32-23(25-22)26-24-12-18-7-9-20(30-3)10-8-18/h4-12,15-17H,13-14H2,1-3H3,(H,25,26)/b24-12-/t16-,17-/m0/s1.
What are the key properties of 4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 486.62 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 6854959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).