6-[4-[(2S)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one

C20H21N3O5S2 — CID 95086861

IUPAC6-[4-[(2S)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
SMILESC[C@H](Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)CC1
InChIInChI=1S/C20H21N3O5S2/c1-14(28-15-5-3-2-4-6-15)19(24)22-9-11-23(12-10-22)30(26,27)16-7-8-17-18(13-16)29-20(25)21-17/h2-8,13-14H,9-12H2,1H3,(H,21,25)/t14-/m0/s1
InChIKeyPGECQJUOPRJASS-AWEZNQCLSA-N
MW447.54 g/mol
LogP1.89
Rot. Bonds5

About 6-[4-[(2S)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one

6-[4-[(2S)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one (PubChem CID 95086861) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 6-[4-[(2S)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[4-[(2S)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
PubChem CID95086861
Molecular FormulaC20H21N3O5S2
Molecular Weight447.54 g/mol
Exact Mass447.09
IUPAC Name6-[4-[(2S)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
SMILESC[C@H](Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)CC1
InChIInChI=1S/C20H21N3O5S2/c1-14(28-15-5-3-2-4-6-15)19(24)22-9-11-23(12-10-22)30(26,27)16-7-8-17-18(13-16)29-20(25)21-17/h2-8,13-14H,9-12H2,1H3,(H,21,25)/t14-/m0/s1
InChIKeyPGECQJUOPRJASS-AWEZNQCLSA-N
XLogP1.89
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[4-[(2S)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-[1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide
CID 53112680
6-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
CID 95086875
2-phenoxy-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 43003247
6-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064917
(2S)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one
CID 8924304
6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one
CID 95086867
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
(2S)-2-(3-chlorophenoxy)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 25439683
6-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
CID 53112693
6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
CID 53112690
4-[(2R)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 40974137
(2R)-2-(4-fluorophenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8933880

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[4-[(2S)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one (CID 95086861) is 6-[4-[(2S)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[4-[(2S)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[4-[(2S)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one is C[C@H](Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)CC1.
What is the InChIKey of 6-[4-[(2S)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one?
The InChIKey is PGECQJUOPRJASS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-14(28-15-5-3-2-4-6-15)19(24)22-9-11-23(12-10-22)30(26,27)16-7-8-17-18(13-16)29-20(25)21-17/h2-8,13-14H,9-12H2,1H3,(H,21,25)/t14-/m0/s1.
What are the key properties of 6-[4-[(2S)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one?
6-[4-[(2S)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one has a molecular weight of 447.54 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2S)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 95086861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).