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

C27H25F2N5O3S — CID 90326741

IUPAC3-(2,4-difluorophenyl)-1-hydroxy-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea
SMILESO=C(Nc1ccc(F)cc1F)N(O)c1cccc(-c2sc(CCN3CCOCC3)nc2-c2ccncc2)c1
InChIInChI=1S/C27H25F2N5O3S/c28-20-4-5-23(22(29)17-20)31-27(35)34(36)21-3-1-2-19(16-21)26-25(18-6-9-30-10-7-18)32-24(38-26)8-11-33-12-14-37-15-13-33/h1-7,9-10,16-17,36H,8,11-15H2,(H,31,35)
InChIKeyLQBGLEFWJJHUPD-UHFFFAOYSA-N
MW537.59 g/mol
LogP5.45
Rot. Bonds7

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

3-(2,4-difluorophenyl)-1-hydroxy-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea (PubChem CID 90326741) has the molecular formula C27H25F2N5O3S and a molecular weight of 537.59 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-hydroxy-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-hydroxy-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea
PubChem CID90326741
Molecular FormulaC27H25F2N5O3S
Molecular Weight537.59 g/mol
Exact Mass537.16
IUPAC Name3-(2,4-difluorophenyl)-1-hydroxy-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea
SMILESO=C(Nc1ccc(F)cc1F)N(O)c1cccc(-c2sc(CCN3CCOCC3)nc2-c2ccncc2)c1
InChIInChI=1S/C27H25F2N5O3S/c28-20-4-5-23(22(29)17-20)31-27(35)34(36)21-3-1-2-19(16-21)26-25(18-6-9-30-10-7-18)32-24(38-26)8-11-33-12-14-37-15-13-33/h1-7,9-10,16-17,36H,8,11-15H2,(H,31,35)
InChIKeyLQBGLEFWJJHUPD-UHFFFAOYSA-N
XLogP5.45
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-1-hydroxy-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea (CID 90326741) is 3-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-1-hydroxy-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea is O=C(Nc1ccc(F)cc1F)N(O)c1cccc(-c2sc(CCN3CCOCC3)nc2-c2ccncc2)c1.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-hydroxy-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea?
The InChIKey is LQBGLEFWJJHUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O3S/c28-20-4-5-23(22(29)17-20)31-27(35)34(36)21-3-1-2-19(16-21)26-25(18-6-9-30-10-7-18)32-24(38-26)8-11-33-12-14-37-15-13-33/h1-7,9-10,16-17,36H,8,11-15H2,(H,31,35).
What are the key properties of 3-(2,4-difluorophenyl)-1-hydroxy-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea?
3-(2,4-difluorophenyl)-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 537.59 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-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 90326741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).