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

C21H22N2OS2 — CID 45188405

IUPAC[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)C1CCCN(Cc2nc3ccccc3s2)C1
InChIInChI=1S/C21H22N2OS2/c1-25-18-10-4-2-8-16(18)21(24)15-7-6-12-23(13-15)14-20-22-17-9-3-5-11-19(17)26-20/h2-5,8-11,15H,6-7,12-14H2,1H3
InChIKeyZOLKQYYEBVVPTR-UHFFFAOYSA-N
MW382.55 g/mol
LogP5.11
Rot. Bonds5

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

[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone (PubChem CID 45188405) 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]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
PubChem CID45188405
Molecular FormulaC21H22N2OS2
Molecular Weight382.55 g/mol
Exact Mass382.12
IUPAC Name[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)C1CCCN(Cc2nc3ccccc3s2)C1
InChIInChI=1S/C21H22N2OS2/c1-25-18-10-4-2-8-16(18)21(24)15-7-6-12-23(13-15)14-20-22-17-9-3-5-11-19(17)26-20/h2-5,8-11,15H,6-7,12-14H2,1H3
InChIKeyZOLKQYYEBVVPTR-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]-(4-methylsulfanylphenyl)methanone
CID 45217605
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
CID 79047230
[(3S)-1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 25449567
1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone
CID 26391983
[(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 42122412
1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde
CID 55100069
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
CID 104632056
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
2-[5-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126432836
N-(1-methylpyrazol-3-yl)-2-[(3S)-3-(2-methylsulfanylbenzoyl)piperidin-1-yl]acetamide
CID 124852169
[(3R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 26406741

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone (CID 45188405) is [1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)C1CCCN(Cc2nc3ccccc3s2)C1.
What is the InChIKey of [1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is ZOLKQYYEBVVPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS2/c1-25-18-10-4-2-8-16(18)21(24)15-7-6-12-23(13-15)14-20-22-17-9-3-5-11-19(17)26-20/h2-5,8-11,15H,6-7,12-14H2,1H3.
What are the key properties of [1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone?
[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(2-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]-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 45188405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).