4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[3-methyl-1-(1,3-thiazol-2-yl)butyl]piperazin-2-one

C20H22ClN3O3S3 — CID 91240261

IUPAC4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[3-methyl-1-(1,3-thiazol-2-yl)butyl]piperazin-2-one
SMILESCC(C)CC(c1nccs1)N1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O
InChIInChI=1S/C20H22ClN3O3S3/c1-13(2)9-16(20-22-5-8-28-20)24-7-6-23(12-18(24)25)30(26,27)19-10-14-3-4-15(21)11-17(14)29-19/h3-5,8,10-11,13,16H,6-7,9,12H2,1-2H3
InChIKeyZPWWBTQLZSRGKO-UHFFFAOYSA-N
MW484.07 g/mol
LogP4.63
Rot. Bonds6

About 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[3-methyl-1-(1,3-thiazol-2-yl)butyl]piperazin-2-one

4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[3-methyl-1-(1,3-thiazol-2-yl)butyl]piperazin-2-one (PubChem CID 91240261) has the molecular formula C20H22ClN3O3S3 and a molecular weight of 484.07 g/mol. Its IUPAC name is 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[3-methyl-1-(1,3-thiazol-2-yl)butyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[3-methyl-1-(1,3-thiazol-2-yl)butyl]piperazin-2-one
PubChem CID91240261
Molecular FormulaC20H22ClN3O3S3
Molecular Weight484.07 g/mol
Exact Mass483.05
IUPAC Name4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[3-methyl-1-(1,3-thiazol-2-yl)butyl]piperazin-2-one
SMILESCC(C)CC(c1nccs1)N1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O
InChIInChI=1S/C20H22ClN3O3S3/c1-13(2)9-16(20-22-5-8-28-20)24-7-6-23(12-18(24)25)30(26,27)19-10-14-3-4-15(21)11-17(14)29-19/h3-5,8,10-11,13,16H,6-7,9,12H2,1-2H3
InChIKeyZPWWBTQLZSRGKO-UHFFFAOYSA-N
XLogP4.63
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.07
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[3-methyl-1-(1,3-thiazol-2-yl)butyl]piperazin-2-one?
The IUPAC name of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[3-methyl-1-(1,3-thiazol-2-yl)butyl]piperazin-2-one (CID 91240261) is 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[3-methyl-1-(1,3-thiazol-2-yl)butyl]piperazin-2-one.
What is the SMILES notation for 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[3-methyl-1-(1,3-thiazol-2-yl)butyl]piperazin-2-one?
The canonical SMILES for 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[3-methyl-1-(1,3-thiazol-2-yl)butyl]piperazin-2-one is CC(C)CC(c1nccs1)N1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O.
What is the InChIKey of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[3-methyl-1-(1,3-thiazol-2-yl)butyl]piperazin-2-one?
The InChIKey is ZPWWBTQLZSRGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S3/c1-13(2)9-16(20-22-5-8-28-20)24-7-6-23(12-18(24)25)30(26,27)19-10-14-3-4-15(21)11-17(14)29-19/h3-5,8,10-11,13,16H,6-7,9,12H2,1-2H3.
What are the key properties of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[3-methyl-1-(1,3-thiazol-2-yl)butyl]piperazin-2-one?
4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[3-methyl-1-(1,3-thiazol-2-yl)butyl]piperazin-2-one has a molecular weight of 484.07 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[3-methyl-1-(1,3-thiazol-2-yl)butyl]piperazin-2-one is sourced from PubChem (CID 91240261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).