1-[3-[2-(diethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)-1-hydroxyurea

C25H23F2N5O2S — CID 123415027

IUPAC1-[3-[2-(diethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)-1-hydroxyurea
SMILESCCN(CC)c1nc(-c2ccncc2)c(-c2cccc(N(O)C(=O)Nc3ccc(F)cc3F)c2)s1
InChIInChI=1S/C25H23F2N5O2S/c1-3-31(4-2)25-30-22(16-10-12-28-13-11-16)23(35-25)17-6-5-7-19(14-17)32(34)24(33)29-21-9-8-18(26)15-20(21)27/h5-15,34H,3-4H2,1-2H3,(H,29,33)
InChIKeyGRXBBGNVQBDIDT-UHFFFAOYSA-N
MW495.56 g/mol
LogP6.42
Rot. Bonds7

About 1-[3-[2-(diethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)-1-hydroxyurea

1-[3-[2-(diethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)-1-hydroxyurea (PubChem CID 123415027) has the molecular formula C25H23F2N5O2S and a molecular weight of 495.56 g/mol. Its IUPAC name is 1-[3-[2-(diethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)-1-hydroxyurea.

Molecular Properties

Compound Name1-[3-[2-(diethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)-1-hydroxyurea
PubChem CID123415027
Molecular FormulaC25H23F2N5O2S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name1-[3-[2-(diethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)-1-hydroxyurea
SMILESCCN(CC)c1nc(-c2ccncc2)c(-c2cccc(N(O)C(=O)Nc3ccc(F)cc3F)c2)s1
InChIInChI=1S/C25H23F2N5O2S/c1-3-31(4-2)25-30-22(16-10-12-28-13-11-16)23(35-25)17-6-5-7-19(14-17)32(34)24(33)29-21-9-8-18(26)15-20(21)27/h5-15,34H,3-4H2,1-2H3,(H,29,33)
InChIKeyGRXBBGNVQBDIDT-UHFFFAOYSA-N
XLogP6.42
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-hydroxy-3-(3-methylphenyl)-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea
CID 159270046
1-[3-[2-(ethylamino)-4-pyrimidin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxy-3-(4-iodophenyl)urea
CID 88948723
N-[4-(diethylamino)phenyl]-N'-(2,4-difluorophenyl)oxamide
CID 108530640
1-[4-(diethylamino)phenyl]-3-(2,4-difluorophenyl)urea
CID 970808
4-[benzyl(ethyl)amino]-N-(2,4-difluorophenyl)pyridine-2-carboxamide
CID 109212657
3-(2,4-difluorophenyl)-1-(2-dodecyltetrazol-5-yl)-1-phenylurea
CID 15230638
6-N-(2,4-difluorophenyl)-2-N-(pyridin-4-ylmethyl)pyridine-2,6-dicarboxamide
CID 109098404
1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-(4-methylphenyl)urea
CID 123591239
1-benzyl-3-(2,4-difluorophenyl)-1-ethylurea
CID 108989059
1-[3-(aminomethyl)phenyl]-3-(2,4-difluorophenyl)-1-methylurea
CID 62970793
N-(2,4-difluorophenyl)-4,5-dimethyl-1,3-thiazole-2-carboxamide
CID 110696408
N-[4-(3-fluorophenyl)-5-pyridin-4-ylpyrimidin-2-yl]butanamide
CID 12051168

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(diethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)-1-hydroxyurea?
The IUPAC name of 1-[3-[2-(diethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)-1-hydroxyurea (CID 123415027) is 1-[3-[2-(diethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)-1-hydroxyurea.
What is the SMILES notation for 1-[3-[2-(diethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)-1-hydroxyurea?
The canonical SMILES for 1-[3-[2-(diethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)-1-hydroxyurea is CCN(CC)c1nc(-c2ccncc2)c(-c2cccc(N(O)C(=O)Nc3ccc(F)cc3F)c2)s1.
What is the InChIKey of 1-[3-[2-(diethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)-1-hydroxyurea?
The InChIKey is GRXBBGNVQBDIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O2S/c1-3-31(4-2)25-30-22(16-10-12-28-13-11-16)23(35-25)17-6-5-7-19(14-17)32(34)24(33)29-21-9-8-18(26)15-20(21)27/h5-15,34H,3-4H2,1-2H3,(H,29,33).
What are the key properties of 1-[3-[2-(diethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)-1-hydroxyurea?
1-[3-[2-(diethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)-1-hydroxyurea has a molecular weight of 495.56 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(diethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)-1-hydroxyurea is sourced from PubChem (CID 123415027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).