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

C19H25N3O3S2 — CID 26013824

IUPAC[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCC(c3nc4ccccc4s3)CC2)CC1
InChIInChI=1S/C19H25N3O3S2/c1-27(24,25)22-12-8-15(9-13-22)19(23)21-10-6-14(7-11-21)18-20-16-4-2-3-5-17(16)26-18/h2-5,14-15H,6-13H2,1H3
InChIKeyWMJYUGSXUXDCBU-UHFFFAOYSA-N
MW407.56 g/mol
LogP2.67
Rot. Bonds3

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

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 26013824) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
PubChem CID26013824
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCC(c3nc4ccccc4s3)CC2)CC1
InChIInChI=1S/C19H25N3O3S2/c1-27(24,25)22-12-8-15(9-13-22)19(23)21-10-6-14(7-11-21)18-20-16-4-2-3-5-17(16)26-18/h2-5,14-15H,6-13H2,1H3
InChIKeyWMJYUGSXUXDCBU-UHFFFAOYSA-N
XLogP2.67
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
(3-aminocyclohexyl)-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 119830387
[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
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-thiophen-2-ylsulfonylpiperidin-2-yl)methanone
CID 16857521
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55557094
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9218663
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
CID 62854285
N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]methanesulfonamide
CID 100829547
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 27782516
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone
CID 42907208

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (CID 26013824) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is CS(=O)(=O)N1CCC(C(=O)N2CCC(c3nc4ccccc4s3)CC2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The InChIKey is WMJYUGSXUXDCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c1-27(24,25)22-12-8-15(9-13-22)19(23)21-10-6-14(7-11-21)18-20-16-4-2-3-5-17(16)26-18/h2-5,14-15H,6-13H2,1H3.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 407.56 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 26013824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).