[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone

C22H25N3O3S3 — CID 41273997

IUPAC[4-(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)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H25N3O3S3/c26-22(17-5-3-11-25(15-17)31(27,28)20-8-4-14-29-20)24-12-9-16(10-13-24)21-23-18-6-1-2-7-19(18)30-21/h1-2,4,6-8,14,16-17H,3,5,9-13,15H2/t17-/m0/s1
InChIKeyYNAHHCYODDFWAA-KRWDZBQOSA-N
MW475.66 g/mol
LogP4.16
Rot. Bonds4

About [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone (PubChem CID 41273997) has the molecular formula C22H25N3O3S3 and a molecular weight of 475.66 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
PubChem CID41273997
Molecular FormulaC22H25N3O3S3
Molecular Weight475.66 g/mol
Exact Mass475.11
IUPAC Name[4-(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)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H25N3O3S3/c26-22(17-5-3-11-25(15-17)31(27,28)20-8-4-14-29-20)24-12-9-16(10-13-24)21-23-18-6-1-2-7-19(18)30-21/h1-2,4,6-8,14,16-17H,3,5,9-13,15H2/t17-/m0/s1
InChIKeyYNAHHCYODDFWAA-KRWDZBQOSA-N
XLogP4.16
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 ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 31792685
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-2-yl)methanone
CID 16857521
piperidin-1-yl-[1-(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)piperidin-4-yl]methanone
CID 55428093
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26013824
[(3S)-3-methylpiperidin-1-yl]-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 51607049
1-pyrrolidin-1-yl-2-[4-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 41074973
N-[1-[(3R)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidin-4-yl]benzenesulfonamide
CID 41312296
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 16826134
(3S)-N'-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide
CID 41105725
ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 31943086
(3-aminocyclohexyl)-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 119830387
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55557094

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone (CID 41273997) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [4-(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)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone?
The InChIKey is YNAHHCYODDFWAA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N3O3S3/c26-22(17-5-3-11-25(15-17)31(27,28)20-8-4-14-29-20)24-12-9-16(10-13-24)21-23-18-6-1-2-7-19(18)30-21/h1-2,4,6-8,14,16-17H,3,5,9-13,15H2/t17-/m0/s1.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone?
[4-(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 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 41273997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).