[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone

C22H25N3O3S3 — CID 31792685

IUPAC[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
SMILESO=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C22H25N3O3S3/c26-22(16-7-5-12-24(15-16)31(27,28)20-11-6-14-29-20)25-13-4-3-9-18(25)21-23-17-8-1-2-10-19(17)30-21/h1-2,6,8,10-11,14,16,18H,3-5,7,9,12-13,15H2/t16-,18+/m0/s1
InChIKeyBTRNGRKTVMWXEH-FUHWJXTLSA-N
MW475.66 g/mol
LogP4.51
Rot. Bonds4

About [(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone

[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone (PubChem CID 31792685) has the molecular formula C22H25N3O3S3 and a molecular weight of 475.66 g/mol. Its IUPAC name is [(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
PubChem CID31792685
Molecular FormulaC22H25N3O3S3
Molecular Weight475.66 g/mol
Exact Mass475.11
IUPAC Name[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
SMILESO=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C22H25N3O3S3/c26-22(16-7-5-12-24(15-16)31(27,28)20-11-6-14-29-20)25-13-4-3-9-18(25)21-23-17-8-1-2-10-19(17)30-21/h1-2,6,8,10-11,14,16,18H,3-5,7,9,12-13,15H2/t16-,18+/m0/s1
InChIKeyBTRNGRKTVMWXEH-FUHWJXTLSA-N
XLogP4.51
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 41273997
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 25362514
(3S)-N'-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide
CID 41105725
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 55575940
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 16826134
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 41321083
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-2-yl)methanone
CID 16857521
(3R)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl chloride
CID 42261450
(4R)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 94090973
N-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 16826201

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone?
The IUPAC name of [(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone (CID 31792685) is [(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone is O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of [(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone?
The InChIKey is BTRNGRKTVMWXEH-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H25N3O3S3/c26-22(16-7-5-12-24(15-16)31(27,28)20-11-6-14-29-20)25-13-4-3-9-18(25)21-23-17-8-1-2-10-19(17)30-21/h1-2,6,8,10-11,14,16,18H,3-5,7,9,12-13,15H2/t16-,18+/m0/s1.
What are the key properties of [(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone?
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone has a molecular weight of 475.66 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 31792685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).