N-[1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide

C21H22N4O5S2 — CID 53112680

IUPACN-[1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide
SMILESCC(NC(=O)c1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)CC1
InChIInChI=1S/C21H22N4O5S2/c1-14(22-19(26)15-5-3-2-4-6-15)20(27)24-9-11-25(12-10-24)32(29,30)16-7-8-17-18(13-16)31-21(28)23-17/h2-8,13-14H,9-12H2,1H3,(H,22,26)(H,23,28)
InChIKeyISFDLSLUHJMVKX-UHFFFAOYSA-N
MW474.56 g/mol
LogP1.24
Rot. Bonds5

About N-[1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide

N-[1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide (PubChem CID 53112680) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide
PubChem CID53112680
Molecular FormulaC21H22N4O5S2
Molecular Weight474.56 g/mol
Exact Mass474.10
IUPAC NameN-[1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide
SMILESCC(NC(=O)c1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)CC1
InChIInChI=1S/C21H22N4O5S2/c1-14(22-19(26)15-5-3-2-4-6-15)20(27)24-9-11-25(12-10-24)32(29,30)16-7-8-17-18(13-16)31-21(28)23-17/h2-8,13-14H,9-12H2,1H3,(H,22,26)(H,23,28)
InChIKeyISFDLSLUHJMVKX-UHFFFAOYSA-N
XLogP1.24
TPSA119.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-[(2S)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
CID 95086861
N-[(2S)-3-methyl-1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]butan-2-yl]furan-2-carboxamide
CID 95086858
N-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 55943815
N-[(2R)-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 38168403
3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(2S)-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide
CID 164852492
N-[(2R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 26007115
N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide
CID 55936617
6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
CID 53112690
N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34426748
N-[1-[4-(benzenesulfonyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55339430
N-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55341503
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 56533470

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide?
The IUPAC name of N-[1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide (CID 53112680) is N-[1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide.
What is the SMILES notation for N-[1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide?
The canonical SMILES for N-[1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide is CC(NC(=O)c1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)CC1.
What is the InChIKey of N-[1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide?
The InChIKey is ISFDLSLUHJMVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c1-14(22-19(26)15-5-3-2-4-6-15)20(27)24-9-11-25(12-10-24)32(29,30)16-7-8-17-18(13-16)31-21(28)23-17/h2-8,13-14H,9-12H2,1H3,(H,22,26)(H,23,28).
What are the key properties of N-[1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide?
N-[1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide has a molecular weight of 474.56 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide is sourced from PubChem (CID 53112680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).