5-(5-chloro-2,4-dihydroxyphenyl)-N-(2-(18F)fluoroethyl)-4-[3-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole-3-carboxamide

C23H24ClFN4O4 — CID 135939690

IUPAC5-(5-chloro-2,4-dihydroxyphenyl)-N-(2-(18F)fluoroethyl)-4-[3-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCN1CCN(c2cccc(-c3c(C(=O)NCC[18F])noc3-c3cc(Cl)c(O)cc3O)c2)CC1
InChIInChI=1S/C23H24ClFN4O4/c1-28-7-9-29(10-8-28)15-4-2-3-14(11-15)20-21(23(32)26-6-5-25)27-33-22(20)16-12-17(24)19(31)13-18(16)30/h2-4,11-13,30-31H,5-10H2,1H3,(H,26,32)/i25-1
InChIKeyYWSOTCQRWMATNP-FNNGWQQSSA-N
MW473.92 g/mol
LogP3.52
Rot. Bonds6

About 5-(5-chloro-2,4-dihydroxyphenyl)-N-(2-(18F)fluoroethyl)-4-[3-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole-3-carboxamide

5-(5-chloro-2,4-dihydroxyphenyl)-N-(2-(18F)fluoroethyl)-4-[3-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 135939690) has the molecular formula C23H24ClFN4O4 and a molecular weight of 473.92 g/mol. Its IUPAC name is 5-(5-chloro-2,4-dihydroxyphenyl)-N-(2-(18F)fluoroethyl)-4-[3-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-chloro-2,4-dihydroxyphenyl)-N-(2-(18F)fluoroethyl)-4-[3-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID135939690
Molecular FormulaC23H24ClFN4O4
Molecular Weight473.92 g/mol
Exact Mass473.15
IUPAC Name5-(5-chloro-2,4-dihydroxyphenyl)-N-(2-(18F)fluoroethyl)-4-[3-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCN1CCN(c2cccc(-c3c(C(=O)NCC[18F])noc3-c3cc(Cl)c(O)cc3O)c2)CC1
InChIInChI=1S/C23H24ClFN4O4/c1-28-7-9-29(10-8-28)15-4-2-3-14(11-15)20-21(23(32)26-6-5-25)27-33-22(20)16-12-17(24)19(31)13-18(16)30/h2-4,11-13,30-31H,5-10H2,1H3,(H,26,32)/i25-1
InChIKeyYWSOTCQRWMATNP-FNNGWQQSSA-N
XLogP3.52
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-(5-chloro-2,4-dihydroxyphenyl)-N-(2-fluoroethyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 143528322
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749939
1-[3-(2,6-dichlorophenyl)phenyl]-4-methylpiperazine
CID 174707727
N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135469123
N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 136624721
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(2,2,4,4-tetramethylhexoxy)phenyl]-1,2-oxazole-3-carboxamide;N-hydroxyformamide
CID 143645485
4-chloro-6-[4-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]benzene-1,3-diol
CID 135457293
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;molecular hydrogen
CID 167677624
1-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2-oxazol-3-yl]butan-1-one
CID 162126862
3-(2-chlorophenyl)-5-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,2-oxazole-4-carboxamide
CID 42224430
2-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-1,3-oxazole-4-carboxamide
CID 166154785
N-[5-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 146401406

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2,4-dihydroxyphenyl)-N-(2-(18F)fluoroethyl)-4-[3-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(5-chloro-2,4-dihydroxyphenyl)-N-(2-(18F)fluoroethyl)-4-[3-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole-3-carboxamide (CID 135939690) is 5-(5-chloro-2,4-dihydroxyphenyl)-N-(2-(18F)fluoroethyl)-4-[3-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(5-chloro-2,4-dihydroxyphenyl)-N-(2-(18F)fluoroethyl)-4-[3-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(5-chloro-2,4-dihydroxyphenyl)-N-(2-(18F)fluoroethyl)-4-[3-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole-3-carboxamide is CN1CCN(c2cccc(-c3c(C(=O)NCC[18F])noc3-c3cc(Cl)c(O)cc3O)c2)CC1.
What is the InChIKey of 5-(5-chloro-2,4-dihydroxyphenyl)-N-(2-(18F)fluoroethyl)-4-[3-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is YWSOTCQRWMATNP-FNNGWQQSSA-N. The full InChI is InChI=1S/C23H24ClFN4O4/c1-28-7-9-29(10-8-28)15-4-2-3-14(11-15)20-21(23(32)26-6-5-25)27-33-22(20)16-12-17(24)19(31)13-18(16)30/h2-4,11-13,30-31H,5-10H2,1H3,(H,26,32)/i25-1.
What are the key properties of 5-(5-chloro-2,4-dihydroxyphenyl)-N-(2-(18F)fluoroethyl)-4-[3-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole-3-carboxamide?
5-(5-chloro-2,4-dihydroxyphenyl)-N-(2-(18F)fluoroethyl)-4-[3-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 473.92 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2,4-dihydroxyphenyl)-N-(2-(18F)fluoroethyl)-4-[3-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135939690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).