1-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]propan-2-yl acetate

C18H22ClN3O4S — CID 154109536

IUPAC1-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)CN1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C18H22ClN3O4S/c1-12(26-13(2)23)10-20-5-7-21(8-6-20)17(24)11-22-15-9-14(19)3-4-16(15)27-18(22)25/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKeyIDPKQTSGDDPNKE-UHFFFAOYSA-N
MW411.91 g/mol
LogP1.81
Rot. Bonds5

About 1-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]propan-2-yl acetate

1-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]propan-2-yl acetate (PubChem CID 154109536) has the molecular formula C18H22ClN3O4S and a molecular weight of 411.91 g/mol. Its IUPAC name is 1-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]propan-2-yl acetate.

Molecular Properties

Compound Name1-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]propan-2-yl acetate
PubChem CID154109536
Molecular FormulaC18H22ClN3O4S
Molecular Weight411.91 g/mol
Exact Mass411.10
IUPAC Name1-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)CN1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C18H22ClN3O4S/c1-12(26-13(2)23)10-20-5-7-21(8-6-20)17(24)11-22-15-9-14(19)3-4-16(15)27-18(22)25/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKeyIDPKQTSGDDPNKE-UHFFFAOYSA-N
XLogP1.81
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]propan-2-yl acetate?
The IUPAC name of 1-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]propan-2-yl acetate (CID 154109536) is 1-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]propan-2-yl acetate.
What is the SMILES notation for 1-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]propan-2-yl acetate?
The canonical SMILES for 1-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]propan-2-yl acetate is CC(=O)OC(C)CN1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 1-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]propan-2-yl acetate?
The InChIKey is IDPKQTSGDDPNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4S/c1-12(26-13(2)23)10-20-5-7-21(8-6-20)17(24)11-22-15-9-14(19)3-4-16(15)27-18(22)25/h3-4,9,12H,5-8,10-11H2,1-2H3.
What are the key properties of 1-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]propan-2-yl acetate?
1-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]propan-2-yl acetate has a molecular weight of 411.91 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]propan-2-yl acetate is sourced from PubChem (CID 154109536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).