5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2-oxazole-3-carboxamide

C24H27ClN4O4 — CID 135539081

IUPAC5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C24H27ClN4O4/c1-3-26-24(32)22-21(23(33-27-22)17-12-18(25)20(31)13-19(17)30)16-6-4-15(5-7-16)14-29-10-8-28(2)9-11-29/h4-7,12-13,30-31H,3,8-11,14H2,1-2H3,(H,26,32)
InChIKeyRUXXRSDEOCYOTM-UHFFFAOYSA-N
MW470.96 g/mol
LogP3.57
Rot. Bonds6

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

5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 135539081) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2-oxazole-3-carboxamide
PubChem CID135539081
Molecular FormulaC24H27ClN4O4
Molecular Weight470.96 g/mol
Exact Mass470.17
IUPAC Name5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C24H27ClN4O4/c1-3-26-24(32)22-21(23(33-27-22)17-12-18(25)20(31)13-19(17)30)16-6-4-15(5-7-16)14-29-10-8-28(2)9-11-29/h4-7,12-13,30-31H,3,8-11,14H2,1-2H3,(H,26,32)
InChIKeyRUXXRSDEOCYOTM-UHFFFAOYSA-N
XLogP3.57
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2-oxazole-3-carboxamide (CID 135539081) is 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCN(C)CC2)cc1.
What is the InChIKey of 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is RUXXRSDEOCYOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c1-3-26-24(32)22-21(23(33-27-22)17-12-18(25)20(31)13-19(17)30)16-6-4-15(5-7-16)14-29-10-8-28(2)9-11-29/h4-7,12-13,30-31H,3,8-11,14H2,1-2H3,(H,26,32).
What are the key properties of 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2-oxazole-3-carboxamide?
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 470.96 g/mol, XLogP of 3.57, 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-ethyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135539081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).