5-[5-chloro-2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide

C25H27ClN2O9 — CID 146297700

IUPAC5-[5-chloro-2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(Cl)c(O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)cc2O)c1-c1ccc(OC)cc1
InChIInChI=1S/C25H27ClN2O9/c1-4-27-24(33)19-18(12-5-7-13(34-3)8-6-12)23(37-28-19)14-9-15(26)17(10-16(14)29)36-25-22(32)21(31)20(30)11(2)35-25/h5-11,20-22,25,29-32H,4H2,1-3H3,(H,27,33)/t11-,20+,21+,22-,25-/m0/s1
InChIKeyOCVWPWRHOUFZCU-TYRQSQAWSA-N
MW534.95 g/mol
LogP2.33
Rot. Bonds7

About 5-[5-chloro-2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide

5-[5-chloro-2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide (PubChem CID 146297700) has the molecular formula C25H27ClN2O9 and a molecular weight of 534.95 g/mol. Its IUPAC name is 5-[5-chloro-2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-chloro-2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
PubChem CID146297700
Molecular FormulaC25H27ClN2O9
Molecular Weight534.95 g/mol
Exact Mass534.14
IUPAC Name5-[5-chloro-2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(Cl)c(O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)cc2O)c1-c1ccc(OC)cc1
InChIInChI=1S/C25H27ClN2O9/c1-4-27-24(33)19-18(12-5-7-13(34-3)8-6-12)23(37-28-19)14-9-15(26)17(10-16(14)29)36-25-22(32)21(31)20(30)11(2)35-25/h5-11,20-22,25,29-32H,4H2,1-3H3,(H,27,33)/t11-,20+,21+,22-,25-/m0/s1
InChIKeyOCVWPWRHOUFZCU-TYRQSQAWSA-N
XLogP2.33
TPSA163.74 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.95
LogP ≤ 52.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 5-[5-chloro-2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 24774440
5-(5-chloro-2,4-dihydroxyphenyl)-N-(2-fluoroethyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 143528322
N-ethyl-5-[2-hydroxy-5-propan-2-yl-4-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;N-ethyl-5-[4-hydroxy-5-propan-2-yl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 159164382
ethyl 5-[[5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3,3,5-trimethylhexanoate
CID 143778008
N-ethyl-5-(5-ethyl-2-hydroxy-4-methoxyphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749950
diethyl-[[4-[3-(ethylcarbamoyl)-5-[5-(4-fluorophenyl)-2,4-dihydroxyphenyl]-1,2-oxazol-4-yl]phenyl]methyl]azanium chloride
CID 159875545
4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide
CID 135539099
N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide
CID 137255270
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749939
5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162898506
5-[2-butoxy-4-hydroxy-5-(2-methylpropyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 136624722
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[[2-(7-oxoheptyl)-1H-imidazol-5-yl]methoxy]phenyl]-1,2-oxazole-3-carboxamide;ethane;1-methylazetidine-3-carboxamide
CID 143782946

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[5-chloro-2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide (CID 146297700) is 5-[5-chloro-2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[5-chloro-2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[5-chloro-2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(Cl)c(O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)cc2O)c1-c1ccc(OC)cc1.
What is the InChIKey of 5-[5-chloro-2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is OCVWPWRHOUFZCU-TYRQSQAWSA-N. The full InChI is InChI=1S/C25H27ClN2O9/c1-4-27-24(33)19-18(12-5-7-13(34-3)8-6-12)23(37-28-19)14-9-15(26)17(10-16(14)29)36-25-22(32)21(31)20(30)11(2)35-25/h5-11,20-22,25,29-32H,4H2,1-3H3,(H,27,33)/t11-,20+,21+,22-,25-/m0/s1.
What are the key properties of 5-[5-chloro-2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide?
5-[5-chloro-2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 534.95 g/mol, XLogP of 2.33, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 146297700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).