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

C29H31N5O5S2 — CID 90326742

IUPAC3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea
SMILESCCS(=O)(=O)c1ccc(NC(=O)N(O)c2cccc(-c3sc(CCN4CCOCC4)nc3-c3ccncc3)c2)cc1
InChIInChI=1S/C29H31N5O5S2/c1-2-41(37,38)25-8-6-23(7-9-25)31-29(35)34(36)24-5-3-4-22(20-24)28-27(21-10-13-30-14-11-21)32-26(40-28)12-15-33-16-18-39-19-17-33/h3-11,13-14,20,36H,2,12,15-19H2,1H3,(H,31,35)
InChIKeyPKWCAATXDTUCFS-UHFFFAOYSA-N
MW593.73 g/mol
LogP4.97
Rot. Bonds9

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

3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea (PubChem CID 90326742) has the molecular formula C29H31N5O5S2 and a molecular weight of 593.73 g/mol. Its IUPAC name is 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea.

Molecular Properties

Compound Name3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea
PubChem CID90326742
Molecular FormulaC29H31N5O5S2
Molecular Weight593.73 g/mol
Exact Mass593.18
IUPAC Name3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea
SMILESCCS(=O)(=O)c1ccc(NC(=O)N(O)c2cccc(-c3sc(CCN4CCOCC4)nc3-c3ccncc3)c2)cc1
InChIInChI=1S/C29H31N5O5S2/c1-2-41(37,38)25-8-6-23(7-9-25)31-29(35)34(36)24-5-3-4-22(20-24)28-27(21-10-13-30-14-11-21)32-26(40-28)12-15-33-16-18-39-19-17-33/h3-11,13-14,20,36H,2,12,15-19H2,1H3,(H,31,35)
InChIKeyPKWCAATXDTUCFS-UHFFFAOYSA-N
XLogP4.97
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.73
LogP ≤ 54.97
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea?
The IUPAC name of 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea (CID 90326742) is 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-[2-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea?
The canonical SMILES for 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea is CCS(=O)(=O)c1ccc(NC(=O)N(O)c2cccc(-c3sc(CCN4CCOCC4)nc3-c3ccncc3)c2)cc1.
What is the InChIKey of 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea?
The InChIKey is PKWCAATXDTUCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5S2/c1-2-41(37,38)25-8-6-23(7-9-25)31-29(35)34(36)24-5-3-4-22(20-24)28-27(21-10-13-30-14-11-21)32-26(40-28)12-15-33-16-18-39-19-17-33/h3-11,13-14,20,36H,2,12,15-19H2,1H3,(H,31,35).
What are the key properties of 3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea?
3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea has a molecular weight of 593.73 g/mol, XLogP of 4.97, 9 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-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea is sourced from PubChem (CID 90326742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).