1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride

C16H22ClN3OS2 — CID 119594939

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)CSc2nc3ccccc3s2)C1.Cl
InChIInChI=1S/C16H21N3OS2.ClH/c1-11(17)12-5-4-8-19(9-12)15(20)10-21-16-18-13-6-2-3-7-14(13)22-16;/h2-3,6-7,11-12H,4-5,8-10,17H2,1H3;1H
InChIKeyOTAPPKOJVJKCOB-UHFFFAOYSA-N
MW371.96 g/mol
LogP3.40
Rot. Bonds4

About 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride

1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride (PubChem CID 119594939) has the molecular formula C16H22ClN3OS2 and a molecular weight of 371.96 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride
PubChem CID119594939
Molecular FormulaC16H22ClN3OS2
Molecular Weight371.96 g/mol
Exact Mass371.09
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)CSc2nc3ccccc3s2)C1.Cl
InChIInChI=1S/C16H21N3OS2.ClH/c1-11(17)12-5-4-8-19(9-12)15(20)10-21-16-18-13-6-2-3-7-14(13)22-16;/h2-3,6-7,11-12H,4-5,8-10,17H2,1H3;1H
InChIKeyOTAPPKOJVJKCOB-UHFFFAOYSA-N
XLogP3.40
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.96
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119593816
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3420218
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 122257190
S-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate
CID 142668609
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]ethanone
CID 90505082
2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86890942
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416572
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 121178672
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2407321
N-[[(3R)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 95250014
2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78797406
(3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide
CID 8852636

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride (CID 119594939) is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride is CC(N)C1CCCN(C(=O)CSc2nc3ccccc3s2)C1.Cl.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride?
The InChIKey is OTAPPKOJVJKCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS2.ClH/c1-11(17)12-5-4-8-19(9-12)15(20)10-21-16-18-13-6-2-3-7-14(13)22-16;/h2-3,6-7,11-12H,4-5,8-10,17H2,1H3;1H.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride?
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride has a molecular weight of 371.96 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride is sourced from PubChem (CID 119594939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).