4-(4-benzyl-3-oxopiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide

C26H22F2N4O3S — CID 171420366

IUPAC4-(4-benzyl-3-oxopiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1cccc2sc(NC(=O)c3c(F)cc(N4CCN(Cc5ccccc5)C(=O)C4)cc3F)nc12
InChIInChI=1S/C26H22F2N4O3S/c1-35-20-8-5-9-21-24(20)29-26(36-21)30-25(34)23-18(27)12-17(13-19(23)28)31-10-11-32(22(33)15-31)14-16-6-3-2-4-7-16/h2-9,12-13H,10-11,14-15H2,1H3,(H,29,30,34)
InChIKeyJURXLIWUUFUSRS-UHFFFAOYSA-N
MW508.55 g/mol
LogP4.68
Rot. Bonds6

About 4-(4-benzyl-3-oxopiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide

4-(4-benzyl-3-oxopiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 171420366) has the molecular formula C26H22F2N4O3S and a molecular weight of 508.55 g/mol. Its IUPAC name is 4-(4-benzyl-3-oxopiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(4-benzyl-3-oxopiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID171420366
Molecular FormulaC26H22F2N4O3S
Molecular Weight508.55 g/mol
Exact Mass508.14
IUPAC Name4-(4-benzyl-3-oxopiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1cccc2sc(NC(=O)c3c(F)cc(N4CCN(Cc5ccccc5)C(=O)C4)cc3F)nc12
InChIInChI=1S/C26H22F2N4O3S/c1-35-20-8-5-9-21-24(20)29-26(36-21)30-25(34)23-18(27)12-17(13-19(23)28)31-10-11-32(22(33)15-31)14-16-6-3-2-4-7-16/h2-9,12-13H,10-11,14-15H2,1H3,(H,29,30,34)
InChIKeyJURXLIWUUFUSRS-UHFFFAOYSA-N
XLogP4.68
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-3-oxopiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-(4-benzyl-3-oxopiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 171420366) is 4-(4-benzyl-3-oxopiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-(4-benzyl-3-oxopiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-(4-benzyl-3-oxopiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide is COc1cccc2sc(NC(=O)c3c(F)cc(N4CCN(Cc5ccccc5)C(=O)C4)cc3F)nc12.
What is the InChIKey of 4-(4-benzyl-3-oxopiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is JURXLIWUUFUSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O3S/c1-35-20-8-5-9-21-24(20)29-26(36-21)30-25(34)23-18(27)12-17(13-19(23)28)31-10-11-32(22(33)15-31)14-16-6-3-2-4-7-16/h2-9,12-13H,10-11,14-15H2,1H3,(H,29,30,34).
What are the key properties of 4-(4-benzyl-3-oxopiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
4-(4-benzyl-3-oxopiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 508.55 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-3-oxopiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 171420366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).