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

C21H22N2OS2 — CID 45217605

IUPAC[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)C2CCCN(Cc3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C21H22N2OS2/c1-25-17-10-8-15(9-11-17)21(24)16-5-4-12-23(13-16)14-20-22-18-6-2-3-7-19(18)26-20/h2-3,6-11,16H,4-5,12-14H2,1H3
InChIKeySDFJEQMIPPRAQC-UHFFFAOYSA-N
MW382.55 g/mol
LogP5.11
Rot. Bonds5

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

[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone (PubChem CID 45217605) has the molecular formula C21H22N2OS2 and a molecular weight of 382.55 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
PubChem CID45217605
Molecular FormulaC21H22N2OS2
Molecular Weight382.55 g/mol
Exact Mass382.12
IUPAC Name[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)C2CCCN(Cc3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C21H22N2OS2/c1-25-17-10-8-15(9-11-17)21(24)16-5-4-12-23(13-16)14-20-22-18-6-2-3-7-19(18)26-20/h2-3,6-11,16H,4-5,12-14H2,1H3
InChIKeySDFJEQMIPPRAQC-UHFFFAOYSA-N
XLogP5.11
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 45188405
1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone
CID 26391983
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
CID 79047230
[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 29185395
[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 25460275
(3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 8545686
1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde
CID 55100069
N-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]propan-1-amine
CID 104631235
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42565343
2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
CID 104632056
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The IUPAC name of [1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone (CID 45217605) is [1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for [1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)C2CCCN(Cc3nc4ccccc4s3)C2)cc1.
What is the InChIKey of [1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The InChIKey is SDFJEQMIPPRAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS2/c1-25-17-10-8-15(9-11-17)21(24)16-5-4-12-23(13-16)14-20-22-18-6-2-3-7-19(18)26-20/h2-3,6-11,16H,4-5,12-14H2,1H3.
What are the key properties of [1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone has a molecular weight of 382.55 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 45217605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).