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

C22H25N3O3S3 — CID 16857521

IUPAC[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-2-yl)methanone
SMILESO=C(C1CCCCN1S(=O)(=O)c1cccs1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H25N3O3S3/c26-22(18-7-3-4-12-25(18)31(27,28)20-9-5-15-29-20)24-13-10-16(11-14-24)21-23-17-6-1-2-8-19(17)30-21/h1-2,5-6,8-9,15-16,18H,3-4,7,10-14H2
InChIKeyPZTCNXFKLLNRDI-UHFFFAOYSA-N
MW475.66 g/mol
LogP4.31
Rot. Bonds4

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

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-2-yl)methanone (PubChem CID 16857521) 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]-(1-thiophen-2-ylsulfonylpiperidin-2-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-2-yl)methanone
PubChem CID16857521
Molecular FormulaC22H25N3O3S3
Molecular Weight475.66 g/mol
Exact Mass475.11
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-2-yl)methanone
SMILESO=C(C1CCCCN1S(=O)(=O)c1cccs1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H25N3O3S3/c26-22(18-7-3-4-12-25(18)31(27,28)20-9-5-15-29-20)24-13-10-16(11-14-24)21-23-17-6-1-2-8-19(17)30-21/h1-2,5-6,8-9,15-16,18H,3-4,7,10-14H2
InChIKeyPZTCNXFKLLNRDI-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(benzenesulfonyl)piperidin-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 46698817
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 41273997
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 27782516
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26013824
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 23853309
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 31792685
(2-aminocyclopentyl)-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119830366
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone
CID 16803680
[4-(1-aminoethyl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone
CID 119517026
(3-aminocyclohexyl)-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 119830387
4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]thiophene-2-sulfonamide
CID 134061805
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 119830399

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-2-yl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-2-yl)methanone (CID 16857521) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-2-yl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-2-yl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-2-yl)methanone is O=C(C1CCCCN1S(=O)(=O)c1cccs1)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-2-yl)methanone?
The InChIKey is PZTCNXFKLLNRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S3/c26-22(18-7-3-4-12-25(18)31(27,28)20-9-5-15-29-20)24-13-10-16(11-14-24)21-23-17-6-1-2-8-19(17)30-21/h1-2,5-6,8-9,15-16,18H,3-4,7,10-14H2.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-2-yl)methanone?
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-2-yl)methanone has a molecular weight of 475.66 g/mol, XLogP of 4.31, 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]-(1-thiophen-2-ylsulfonylpiperidin-2-yl)methanone is sourced from PubChem (CID 16857521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).