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

C25H27ClN4O5 — CID 135749941

IUPAC4-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CN2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C25H27ClN4O5/c1-3-27-25(34)23-22(24(35-28-23)18-12-19(26)21(33)13-20(18)32)17-6-4-5-16(11-17)14-29-7-9-30(10-8-29)15(2)31/h4-6,11-13,32-33H,3,7-10,14H2,1-2H3,(H,27,34)
InChIKeyXQXUVHNMUXVLDZ-UHFFFAOYSA-N
MW498.97 g/mol
LogP3.49
Rot. Bonds6

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

4-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide (PubChem CID 135749941) has the molecular formula C25H27ClN4O5 and a molecular weight of 498.97 g/mol. Its IUPAC name is 4-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide
PubChem CID135749941
Molecular FormulaC25H27ClN4O5
Molecular Weight498.97 g/mol
Exact Mass498.17
IUPAC Name4-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CN2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C25H27ClN4O5/c1-3-27-25(34)23-22(24(35-28-23)18-12-19(26)21(33)13-20(18)32)17-6-4-5-16(11-17)14-29-7-9-30(10-8-29)15(2)31/h4-6,11-13,32-33H,3,7-10,14H2,1-2H3,(H,27,34)
InChIKeyXQXUVHNMUXVLDZ-UHFFFAOYSA-N
XLogP3.49
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide (CID 135749941) is 4-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CN2CCN(C(C)=O)CC2)c1.
What is the InChIKey of 4-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide?
The InChIKey is XQXUVHNMUXVLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O5/c1-3-27-25(34)23-22(24(35-28-23)18-12-19(26)21(33)13-20(18)32)17-6-4-5-16(11-17)14-29-7-9-30(10-8-29)15(2)31/h4-6,11-13,32-33H,3,7-10,14H2,1-2H3,(H,27,34).
What are the key properties of 4-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide?
4-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide has a molecular weight of 498.97 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135749941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).