2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole

C23H27N3O4S3 — CID 1436870

IUPAC2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
SMILESO=S(=O)(c1cccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)c1)N1CCCCC1
InChIInChI=1S/C23H27N3O4S3/c27-32(28,25-13-4-1-5-14-25)19-7-6-8-20(17-19)33(29,30)26-15-11-18(12-16-26)23-24-21-9-2-3-10-22(21)31-23/h2-3,6-10,17-18H,1,4-5,11-16H2
InChIKeyUFYWUOKCDHLXPE-UHFFFAOYSA-N
MW505.69 g/mol
LogP4.04
Rot. Bonds5

About 2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole

2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole (PubChem CID 1436870) has the molecular formula C23H27N3O4S3 and a molecular weight of 505.69 g/mol. Its IUPAC name is 2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
PubChem CID1436870
Molecular FormulaC23H27N3O4S3
Molecular Weight505.69 g/mol
Exact Mass505.12
IUPAC Name2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
SMILESO=S(=O)(c1cccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)c1)N1CCCCC1
InChIInChI=1S/C23H27N3O4S3/c27-32(28,25-13-4-1-5-14-25)19-7-6-8-20(17-19)33(29,30)26-15-11-18(12-16-26)23-24-21-9-2-3-10-22(21)31-23/h2-3,6-10,17-18H,1,4-5,11-16H2
InChIKeyUFYWUOKCDHLXPE-UHFFFAOYSA-N
XLogP4.04
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.69
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223527
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-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223487
2-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 55456465
2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
CID 17496411
[3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 55329362
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclopropylbenzenesulfonamide
CID 1436857
2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole
CID 2130217
1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 146022867
N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]methanesulfonamide
CID 100829547
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide
CID 3223506

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole (CID 1436870) is 2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole is O=S(=O)(c1cccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)c1)N1CCCCC1.
What is the InChIKey of 2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole?
The InChIKey is UFYWUOKCDHLXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S3/c27-32(28,25-13-4-1-5-14-25)19-7-6-8-20(17-19)33(29,30)26-15-11-18(12-16-26)23-24-21-9-2-3-10-22(21)31-23/h2-3,6-10,17-18H,1,4-5,11-16H2.
What are the key properties of 2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole?
2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole has a molecular weight of 505.69 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 1436870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).