[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone

C26H29N3O3S2 — CID 42907208

IUPAC[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCCC(c2nc3ccccc3s2)C1
InChIInChI=1S/C26H29N3O3S2/c30-26(28-15-6-9-22(19-28)25-27-23-10-4-5-11-24(23)33-25)21-12-16-29(17-13-21)34(31,32)18-14-20-7-2-1-3-8-20/h1-5,7-8,10-11,14,18,21-22H,6,9,12-13,15-17,19H2/b18-14+
InChIKeyHUGBDUVBLWQXHL-NBVRZTHBSA-N
MW495.67 g/mol
LogP4.72
Rot. Bonds5

About [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone

[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone (PubChem CID 42907208) has the molecular formula C26H29N3O3S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone
PubChem CID42907208
Molecular FormulaC26H29N3O3S2
Molecular Weight495.67 g/mol
Exact Mass495.17
IUPAC Name[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCCC(c2nc3ccccc3s2)C1
InChIInChI=1S/C26H29N3O3S2/c30-26(28-15-6-9-22(19-28)25-27-23-10-4-5-11-24(23)33-25)21-12-16-29(17-13-21)34(31,32)18-14-20-7-2-1-3-8-20/h1-5,7-8,10-11,14,18,21-22H,6,9,12-13,15-17,19H2/b18-14+
InChIKeyHUGBDUVBLWQXHL-NBVRZTHBSA-N
XLogP4.72
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone with MolForge

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Related Compounds

1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 9429290
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26013824
1-[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55811027
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
(5R)-5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 9234582
(E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 9235430
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 94124003
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 51672329
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one
CID 9235881
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 9235840

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone (CID 42907208) is [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone is O=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCCC(c2nc3ccccc3s2)C1.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone?
The InChIKey is HUGBDUVBLWQXHL-NBVRZTHBSA-N. The full InChI is InChI=1S/C26H29N3O3S2/c30-26(28-15-6-9-22(19-28)25-27-23-10-4-5-11-24(23)33-25)21-12-16-29(17-13-21)34(31,32)18-14-20-7-2-1-3-8-20/h1-5,7-8,10-11,14,18,21-22H,6,9,12-13,15-17,19H2/b18-14+.
What are the key properties of [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone?
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone has a molecular weight of 495.67 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 42907208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).