[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone

C22H24ClN3O3S2 — CID 41148293

IUPAC[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone
SMILESCc1c(Cl)ccc2sc(N3CCN(C(=O)c4cccc(S(=O)(=O)C(C)C)c4)CC3)nc12
InChIInChI=1S/C22H24ClN3O3S2/c1-14(2)31(28,29)17-6-4-5-16(13-17)21(27)25-9-11-26(12-10-25)22-24-20-15(3)18(23)7-8-19(20)30-22/h4-8,13-14H,9-12H2,1-3H3
InChIKeyRGJYBVPKCOAXRO-UHFFFAOYSA-N
MW478.04 g/mol
LogP4.40
Rot. Bonds4

About [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone

[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone (PubChem CID 41148293) has the molecular formula C22H24ClN3O3S2 and a molecular weight of 478.04 g/mol. Its IUPAC name is [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone
PubChem CID41148293
Molecular FormulaC22H24ClN3O3S2
Molecular Weight478.04 g/mol
Exact Mass477.09
IUPAC Name[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone
SMILESCc1c(Cl)ccc2sc(N3CCN(C(=O)c4cccc(S(=O)(=O)C(C)C)c4)CC3)nc12
InChIInChI=1S/C22H24ClN3O3S2/c1-14(2)31(28,29)17-6-4-5-16(13-17)21(27)25-9-11-26(12-10-25)22-24-20-15(3)18(23)7-8-19(20)30-22/h4-8,13-14H,9-12H2,1-3H3
InChIKeyRGJYBVPKCOAXRO-UHFFFAOYSA-N
XLogP4.40
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.04
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone 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-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 7577746
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone
CID 25319629
3-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile
CID 121081490
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41027453
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 7577748
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 43988458
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 41027463
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41362811
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7577696
(3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320248
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 7539494
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 41027399

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone?
The IUPAC name of [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone (CID 41148293) is [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone is Cc1c(Cl)ccc2sc(N3CCN(C(=O)c4cccc(S(=O)(=O)C(C)C)c4)CC3)nc12.
What is the InChIKey of [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone?
The InChIKey is RGJYBVPKCOAXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S2/c1-14(2)31(28,29)17-6-4-5-16(13-17)21(27)25-9-11-26(12-10-25)22-24-20-15(3)18(23)7-8-19(20)30-22/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone?
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone has a molecular weight of 478.04 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone is sourced from PubChem (CID 41148293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).