2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole

C18H18N2O2S2 — CID 2130217

IUPAC2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole
SMILESO=S(=O)(c1cccc(-c2nc3ccccc3s2)c1)N1CCCCC1
InChIInChI=1S/C18H18N2O2S2/c21-24(22,20-11-4-1-5-12-20)15-8-6-7-14(13-15)18-19-16-9-2-3-10-17(16)23-18/h2-3,6-10,13H,1,4-5,11-12H2
InChIKeyZSVHWZQMFLEHAU-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.14
Rot. Bonds3

About 2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole

2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole (PubChem CID 2130217) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole
PubChem CID2130217
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole
SMILESO=S(=O)(c1cccc(-c2nc3ccccc3s2)c1)N1CCCCC1
InChIInChI=1S/C18H18N2O2S2/c21-24(22,20-11-4-1-5-12-20)15-8-6-7-14(13-15)18-19-16-9-2-3-10-17(16)23-18/h2-3,6-10,13H,1,4-5,11-12H2
InChIKeyZSVHWZQMFLEHAU-UHFFFAOYSA-N
XLogP4.14
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 5008940
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 16644145
2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1436870
2-phenyl-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 1034342
1-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide
CID 16828948
2-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 41199036
1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate
CID 2361437
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone
CID 110829148
2-[3-(1,3-benzothiazol-2-yl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829484
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 31527069
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4549252
[3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 55329362

Frequently Asked Questions

What is the IUPAC name of 2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole?
The IUPAC name of 2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole (CID 2130217) is 2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole?
The canonical SMILES for 2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole is O=S(=O)(c1cccc(-c2nc3ccccc3s2)c1)N1CCCCC1.
What is the InChIKey of 2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole?
The InChIKey is ZSVHWZQMFLEHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c21-24(22,20-11-4-1-5-12-20)15-8-6-7-14(13-15)18-19-16-9-2-3-10-17(16)23-18/h2-3,6-10,13H,1,4-5,11-12H2.
What are the key properties of 2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole?
2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole has a molecular weight of 358.49 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole is sourced from PubChem (CID 2130217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).