N-[5-[(Z)-2-[4-methoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide

C23H26N6O5S — CID 46394141

IUPACN-[5-[(Z)-2-[4-methoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide
SMILESCOc1ccc(/C=C\c2onc(C)c2NC(C)=O)cc1S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H26N6O5S/c1-16-22(26-17(2)30)20(34-27-16)8-6-18-5-7-19(33-3)21(15-18)35(31,32)29-13-11-28(12-14-29)23-24-9-4-10-25-23/h4-10,15H,11-14H2,1-3H3,(H,26,30)/b8-6-
InChIKeyKPECVHCRGJKZJS-VURMDHGXSA-N
MW498.57 g/mol
LogP2.42
Rot. Bonds7

About N-[5-[(Z)-2-[4-methoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide

N-[5-[(Z)-2-[4-methoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide (PubChem CID 46394141) has the molecular formula C23H26N6O5S and a molecular weight of 498.57 g/mol. Its IUPAC name is N-[5-[(Z)-2-[4-methoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(Z)-2-[4-methoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide
PubChem CID46394141
Molecular FormulaC23H26N6O5S
Molecular Weight498.57 g/mol
Exact Mass498.17
IUPAC NameN-[5-[(Z)-2-[4-methoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide
SMILESCOc1ccc(/C=C\c2onc(C)c2NC(C)=O)cc1S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H26N6O5S/c1-16-22(26-17(2)30)20(34-27-16)8-6-18-5-7-19(33-3)21(15-18)35(31,32)29-13-11-28(12-14-29)23-24-9-4-10-25-23/h4-10,15H,11-14H2,1-3H3,(H,26,30)/b8-6-
InChIKeyKPECVHCRGJKZJS-VURMDHGXSA-N
XLogP2.42
TPSA130.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(Z)-2-[4-methoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide?
The IUPAC name of N-[5-[(Z)-2-[4-methoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide (CID 46394141) is N-[5-[(Z)-2-[4-methoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide.
What is the SMILES notation for N-[5-[(Z)-2-[4-methoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide?
The canonical SMILES for N-[5-[(Z)-2-[4-methoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide is COc1ccc(/C=C\c2onc(C)c2NC(C)=O)cc1S(=O)(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[5-[(Z)-2-[4-methoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide?
The InChIKey is KPECVHCRGJKZJS-VURMDHGXSA-N. The full InChI is InChI=1S/C23H26N6O5S/c1-16-22(26-17(2)30)20(34-27-16)8-6-18-5-7-19(33-3)21(15-18)35(31,32)29-13-11-28(12-14-29)23-24-9-4-10-25-23/h4-10,15H,11-14H2,1-3H3,(H,26,30)/b8-6-.
What are the key properties of N-[5-[(Z)-2-[4-methoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide?
N-[5-[(Z)-2-[4-methoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide has a molecular weight of 498.57 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(Z)-2-[4-methoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide is sourced from PubChem (CID 46394141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).