1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxypropan-1-one

C20H20ClN3O2S — CID 43982507

IUPAC1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxypropan-1-one
SMILESCC(Oc1ccccc1)C(=O)N1CCN(c2nc3c(Cl)cccc3s2)CC1
InChIInChI=1S/C20H20ClN3O2S/c1-14(26-15-6-3-2-4-7-15)19(25)23-10-12-24(13-11-23)20-22-18-16(21)8-5-9-17(18)27-20/h2-9,14H,10-13H2,1H3
InChIKeyXCSVPKWQOCZQBO-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.07
Rot. Bonds4

About 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxypropan-1-one

1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxypropan-1-one (PubChem CID 43982507) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxypropan-1-one
PubChem CID43982507
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxypropan-1-one
SMILESCC(Oc1ccccc1)C(=O)N1CCN(c2nc3c(Cl)cccc3s2)CC1
InChIInChI=1S/C20H20ClN3O2S/c1-14(26-15-6-3-2-4-7-15)19(25)23-10-12-24(13-11-23)20-22-18-16(21)8-5-9-17(18)27-20/h2-9,14H,10-13H2,1H3
InChIKeyXCSVPKWQOCZQBO-UHFFFAOYSA-N
XLogP4.07
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 18161263
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539499
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719218
3-(benzenesulfonyl)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 26843264
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 7539538
2-(4-bromophenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 108743219
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 7539539
(2R)-2-phenoxy-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 7292366
2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 7539254
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 43982508
2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-propan-2-ylpropanamide
CID 155975220
2-(3-chlorophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2931302

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxypropan-1-one?
The IUPAC name of 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxypropan-1-one (CID 43982507) is 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxypropan-1-one.
What is the SMILES notation for 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxypropan-1-one?
The canonical SMILES for 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxypropan-1-one is CC(Oc1ccccc1)C(=O)N1CCN(c2nc3c(Cl)cccc3s2)CC1.
What is the InChIKey of 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxypropan-1-one?
The InChIKey is XCSVPKWQOCZQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-14(26-15-6-3-2-4-7-15)19(25)23-10-12-24(13-11-23)20-22-18-16(21)8-5-9-17(18)27-20/h2-9,14H,10-13H2,1H3.
What are the key properties of 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxypropan-1-one?
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxypropan-1-one has a molecular weight of 401.92 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxypropan-1-one is sourced from PubChem (CID 43982507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).