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

C20H20N2O3S2 — CID 9218663

IUPAC[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C20H20N2O3S2/c1-27(24,25)16-6-4-5-15(13-16)20(23)22-11-9-14(10-12-22)19-21-17-7-2-3-8-18(17)26-19/h2-8,13-14H,9-12H2,1H3
InChIKeyTYUCAILUNUIQKM-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.72
Rot. Bonds3

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

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone (PubChem CID 9218663) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
PubChem CID9218663
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C20H20N2O3S2/c1-27(24,25)16-6-4-5-15(13-16)20(23)22-11-9-14(10-12-22)19-21-17-7-2-3-8-18(17)26-19/h2-8,13-14H,9-12H2,1H3
InChIKeyTYUCAILUNUIQKM-UHFFFAOYSA-N
XLogP3.72
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-iodophenyl)methanone
CID 25485731
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 8751869
3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 9232722
3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 9232715
4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]thiophene-2-sulfonamide
CID 134061805
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 21007836
3H-benzimidazol-5-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 21007825
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9218722
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 27782534
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 27782572
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone
CID 16857441
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 23853309

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone (CID 9218663) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone is CS(=O)(=O)c1cccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The InChIKey is TYUCAILUNUIQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-27(24,25)16-6-4-5-15(13-16)20(23)22-11-9-14(10-12-22)19-21-17-7-2-3-8-18(17)26-19/h2-8,13-14H,9-12H2,1H3.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone?
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone has a molecular weight of 400.53 g/mol, XLogP of 3.72, 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]-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 9218663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).