2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole

C24H29N3O4S3 — CID 3223527

IUPAC2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole
SMILESCC1CCCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC(c4nc5ccccc5s4)CC3)c2)C1
InChIInChI=1S/C24H29N3O4S3/c1-18-6-5-13-27(17-18)34(30,31)21-8-4-7-20(16-21)33(28,29)26-14-11-19(12-15-26)24-25-22-9-2-3-10-23(22)32-24/h2-4,7-10,16,18-19H,5-6,11-15,17H2,1H3
InChIKeyRJBXQWGFXZTYHV-UHFFFAOYSA-N
MW519.71 g/mol
LogP4.29
Rot. Bonds5

About 2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole

2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole (PubChem CID 3223527) has the molecular formula C24H29N3O4S3 and a molecular weight of 519.71 g/mol. Its IUPAC name is 2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole
PubChem CID3223527
Molecular FormulaC24H29N3O4S3
Molecular Weight519.71 g/mol
Exact Mass519.13
IUPAC Name2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole
SMILESCC1CCCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC(c4nc5ccccc5s4)CC3)c2)C1
InChIInChI=1S/C24H29N3O4S3/c1-18-6-5-13-27(17-18)34(30,31)21-8-4-7-20(16-21)33(28,29)26-14-11-19(12-15-26)24-25-22-9-2-3-10-23(22)32-24/h2-4,7-10,16,18-19H,5-6,11-15,17H2,1H3
InChIKeyRJBXQWGFXZTYHV-UHFFFAOYSA-N
XLogP4.29
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.71
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1436870
2-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1430712
2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 26943990
2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
CID 17496411
2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223487
2-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 55456465
1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole
CID 178053049
N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]methanesulfonamide
CID 100829547
3-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
CID 43235652
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclopropylbenzenesulfonamide
CID 1436857
1-[5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 26528760
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 40797596

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole (CID 3223527) is 2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole is CC1CCCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC(c4nc5ccccc5s4)CC3)c2)C1.
What is the InChIKey of 2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole?
The InChIKey is RJBXQWGFXZTYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S3/c1-18-6-5-13-27(17-18)34(30,31)21-8-4-7-20(16-21)33(28,29)26-14-11-19(12-15-26)24-25-22-9-2-3-10-23(22)32-24/h2-4,7-10,16,18-19H,5-6,11-15,17H2,1H3.
What are the key properties of 2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole?
2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole has a molecular weight of 519.71 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 3223527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).