3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea

C27H27N5O5S2 — CID 90326735

IUPAC3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea
SMILESCCS(=O)(=O)c1ccc(NC(=O)N(O)c2cccc(-c3sc(N4CCOCC4)nc3-c3ccncc3)c2)cc1
InChIInChI=1S/C27H27N5O5S2/c1-2-39(35,36)23-8-6-21(7-9-23)29-26(33)32(34)22-5-3-4-20(18-22)25-24(19-10-12-28-13-11-19)30-27(38-25)31-14-16-37-17-15-31/h3-13,18,34H,2,14-17H2,1H3,(H,29,33)
InChIKeyWHLGGTPRCSOKND-UHFFFAOYSA-N
MW565.68 g/mol
LogP4.93
Rot. Bonds7

About 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea

3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea (PubChem CID 90326735) has the molecular formula C27H27N5O5S2 and a molecular weight of 565.68 g/mol. Its IUPAC name is 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea
PubChem CID90326735
Molecular FormulaC27H27N5O5S2
Molecular Weight565.68 g/mol
Exact Mass565.15
IUPAC Name3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea
SMILESCCS(=O)(=O)c1ccc(NC(=O)N(O)c2cccc(-c3sc(N4CCOCC4)nc3-c3ccncc3)c2)cc1
InChIInChI=1S/C27H27N5O5S2/c1-2-39(35,36)23-8-6-21(7-9-23)29-26(33)32(34)22-5-3-4-20(18-22)25-24(19-10-12-28-13-11-19)30-27(38-25)31-14-16-37-17-15-31/h3-13,18,34H,2,14-17H2,1H3,(H,29,33)
InChIKeyWHLGGTPRCSOKND-UHFFFAOYSA-N
XLogP4.93
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.68
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,6-Bis(Fluoranyl)-N-[3-[5-[2-[(3-Methylsulfonylphenyl)amino]pyrimidin-4-Yl]-2-Morpholin-4-Yl-1,3-Thiazol-4-Yl]phenyl]benzenesulfonamide
CID 91971264
N-{4-[2-(1-cyclopropylpiperidin-4-yl)-4-(3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)-1,3-thiazol-5-yl]pyridin-2-yl}acetamide
CID 60168927
N-(3-methylphenyl)-4-[3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]-1,3-thiazol-2-amine
CID 56676342
N-(3-Methylphenyl)-5-[3-(4-morpholinyl)propyl]-4-(4-pyridinyl)-1,3-thiazol-2-amine
CID 44225113
N-(3-Methylphenyl)-5-(4-morpholinylmethyl)-4-(4-pyridinyl)-1,3-thiazol-2-amine
CID 44225117
N-(3-methylphenyl)-4-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]-1,3-thiazol-2-amine
CID 56666788
N-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-4-pyridinyl]-1,3-thiazol-2-amine
CID 56676344
N-[4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
CID 168867726
4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 168867738
N-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide
CID 168867740
4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 168867751
2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 153147971

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea?
The IUPAC name of 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea (CID 90326735) is 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea.
What is the SMILES notation for 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea?
The canonical SMILES for 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea is CCS(=O)(=O)c1ccc(NC(=O)N(O)c2cccc(-c3sc(N4CCOCC4)nc3-c3ccncc3)c2)cc1.
What is the InChIKey of 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea?
The InChIKey is WHLGGTPRCSOKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5S2/c1-2-39(35,36)23-8-6-21(7-9-23)29-26(33)32(34)22-5-3-4-20(18-22)25-24(19-10-12-28-13-11-19)30-27(38-25)31-14-16-37-17-15-31/h3-13,18,34H,2,14-17H2,1H3,(H,29,33).
What are the key properties of 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea?
3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea has a molecular weight of 565.68 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea is sourced from PubChem (CID 90326735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).