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

C23H27N3O5S2 — CID 95086875

IUPAC6-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)N3CCN(C(=O)[C@@H](C)Oc4ccccc4)CC3)ccc21
InChIInChI=1S/C23H27N3O5S2/c1-3-11-26-20-10-9-19(16-21(20)32-23(26)28)33(29,30)25-14-12-24(13-15-25)22(27)17(2)31-18-7-5-4-6-8-18/h4-10,16-17H,3,11-15H2,1-2H3/t17-/m1/s1
InChIKeyJXZZZRKJBURUGM-QGZVFWFLSA-N
MW489.62 g/mol
LogP2.77
Rot. Bonds7

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

6-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one (PubChem CID 95086875) has the molecular formula C23H27N3O5S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 6-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
PubChem CID95086875
Molecular FormulaC23H27N3O5S2
Molecular Weight489.62 g/mol
Exact Mass489.14
IUPAC Name6-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)N3CCN(C(=O)[C@@H](C)Oc4ccccc4)CC3)ccc21
InChIInChI=1S/C23H27N3O5S2/c1-3-11-26-20-10-9-19(16-21(20)32-23(26)28)33(29,30)25-14-12-24(13-15-25)22(27)17(2)31-18-7-5-4-6-8-18/h4-10,16-17H,3,11-15H2,1-2H3/t17-/m1/s1
InChIKeyJXZZZRKJBURUGM-QGZVFWFLSA-N
XLogP2.77
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one
CID 95086867
6-[4-[(2S)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
CID 95086861
6-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
CID 53112853
6-[4-[3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
CID 71843396
2-phenoxy-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 43003247
6-piperazin-1-ylsulfonyl-3-propyl-1,3-benzothiazol-2-one;hydrochloride
CID 155823361
N-benzyl-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106373
6-[4-[(2R)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one
CID 95089748
N-(3-methoxyphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106319
ethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate
CID 100717872
(2S)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one
CID 8924304
6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
CID 53075128

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one (CID 95086875) is 6-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one is CCCn1c(=O)sc2cc(S(=O)(=O)N3CCN(C(=O)[C@@H](C)Oc4ccccc4)CC3)ccc21.
What is the InChIKey of 6-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one?
The InChIKey is JXZZZRKJBURUGM-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27N3O5S2/c1-3-11-26-20-10-9-19(16-21(20)32-23(26)28)33(29,30)25-14-12-24(13-15-25)22(27)17(2)31-18-7-5-4-6-8-18/h4-10,16-17H,3,11-15H2,1-2H3/t17-/m1/s1.
What are the key properties of 6-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one?
6-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one has a molecular weight of 489.62 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 95086875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).