5-(1,3-benzothiazol-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one

C23H27N3O4S2 — CID 29363641

IUPAC5-(1,3-benzothiazol-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCCCc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C23H27N3O4S2/c1-30-18-10-12-19(13-11-18)32(28,29)26-16-14-25(15-17-26)23(27)9-5-4-8-22-24-20-6-2-3-7-21(20)31-22/h2-3,6-7,10-13H,4-5,8-9,14-17H2,1H3
InChIKeyUWIYCXLKEVFPHR-UHFFFAOYSA-N
MW473.62 g/mol
LogP3.55
Rot. Bonds8

About 5-(1,3-benzothiazol-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one

5-(1,3-benzothiazol-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one (PubChem CID 29363641) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
PubChem CID29363641
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC Name5-(1,3-benzothiazol-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCCCc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C23H27N3O4S2/c1-30-18-10-12-19(13-11-18)32(28,29)26-16-14-25(15-17-26)23(27)9-5-4-8-22-24-20-6-2-3-7-21(20)31-22/h2-3,6-7,10-13H,4-5,8-9,14-17H2,1H3
InChIKeyUWIYCXLKEVFPHR-UHFFFAOYSA-N
XLogP3.55
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(1,3-benzothiazol-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32502992
5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one
CID 31363186
4-(1,3-benzothiazol-2-yl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 37351075
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 2458753
5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119644362
3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 16550647
3-(1,3-benzothiazol-2-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 24667275
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
5-(1,3-benzothiazol-2-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 34441872
4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119546602

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one (CID 29363641) is 5-(1,3-benzothiazol-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one is COc1ccc(S(=O)(=O)N2CCN(C(=O)CCCCc3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one?
The InChIKey is UWIYCXLKEVFPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-30-18-10-12-19(13-11-18)32(28,29)26-16-14-25(15-17-26)23(27)9-5-4-8-22-24-20-6-2-3-7-21(20)31-22/h2-3,6-7,10-13H,4-5,8-9,14-17H2,1H3.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one?
5-(1,3-benzothiazol-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one has a molecular weight of 473.62 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 29363641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).