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

C21H22N2OS2 — CID 9218650

IUPAC[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
SMILESCSCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C21H22N2OS2/c1-25-14-15-6-8-17(9-7-15)21(24)23-12-10-16(11-13-23)20-22-18-4-2-3-5-19(18)26-20/h2-9,16H,10-14H2,1H3
InChIKeyQFQQXLXMVLPPQA-UHFFFAOYSA-N
MW382.55 g/mol
LogP5.18
Rot. Bonds4

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

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone (PubChem CID 9218650) has the molecular formula C21H22N2OS2 and a molecular weight of 382.55 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
PubChem CID9218650
Molecular FormulaC21H22N2OS2
Molecular Weight382.55 g/mol
Exact Mass382.12
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
SMILESCSCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C21H22N2OS2/c1-25-14-15-6-8-17(9-7-15)21(24)23-12-10-16(11-13-23)20-22-18-4-2-3-5-19(18)26-20/h2-9,16H,10-14H2,1H3
InChIKeyQFQQXLXMVLPPQA-UHFFFAOYSA-N
XLogP5.18
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 16857485
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9218722
1-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 27782574
N-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 52730929
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 9218779
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 27782572
[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
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
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]-(3-methylsulfonylphenyl)methanone
CID 9218663
[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]-[4-(methylsulfanylmethyl)phenyl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone (CID 9218650) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone is CSCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone?
The InChIKey is QFQQXLXMVLPPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS2/c1-25-14-15-6-8-17(9-7-15)21(24)23-12-10-16(11-13-23)20-22-18-4-2-3-5-19(18)26-20/h2-9,16H,10-14H2,1H3.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone?
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone has a molecular weight of 382.55 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone is sourced from PubChem (CID 9218650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).