2-(benzotriazol-1-yl)-1-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]ethanone

C19H27N5O3S — CID 92632422

IUPAC2-(benzotriazol-1-yl)-1-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]ethanone
SMILESCS(=O)(=O)N1CCCC[C@H]1C1CCN(C(=O)Cn2nnc3ccccc32)CC1
InChIInChI=1S/C19H27N5O3S/c1-28(26,27)24-11-5-4-7-17(24)15-9-12-22(13-10-15)19(25)14-23-18-8-3-2-6-16(18)20-21-23/h2-3,6,8,15,17H,4-5,7,9-14H2,1H3/t17-/m0/s1
InChIKeyMUWYZAOHRZDOPA-KRWDZBQOSA-N
MW405.52 g/mol
LogP1.48
Rot. Bonds4

About 2-(benzotriazol-1-yl)-1-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]ethanone

2-(benzotriazol-1-yl)-1-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 92632422) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]ethanone
PubChem CID92632422
Molecular FormulaC19H27N5O3S
Molecular Weight405.52 g/mol
Exact Mass405.18
IUPAC Name2-(benzotriazol-1-yl)-1-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]ethanone
SMILESCS(=O)(=O)N1CCCC[C@H]1C1CCN(C(=O)Cn2nnc3ccccc32)CC1
InChIInChI=1S/C19H27N5O3S/c1-28(26,27)24-11-5-4-7-17(24)15-9-12-22(13-10-15)19(25)14-23-18-8-3-2-6-16(18)20-21-23/h2-3,6,8,15,17H,4-5,7,9-14H2,1H3/t17-/m0/s1
InChIKeyMUWYZAOHRZDOPA-KRWDZBQOSA-N
XLogP1.48
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 863050
1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone
CID 166245049
1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]benzotriazole
CID 95833627
1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 110164424
2-(benzotriazol-1-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 166227750
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 154795469
N-[2-[(2S)-1-[2-(benzotriazol-1-yl)acetyl]piperidin-2-yl]ethyl]methanesulfonamide
CID 92634296
2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 46958886
2-(benzotriazol-1-yl)-1-cyclohexylethanone
CID 115579305
(2S,3aR,7aS)-1-[2-(benzotriazol-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125147819
2-[4-[2-(benzotriazol-1-yl)acetyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55447071
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 23737677

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]ethanone (CID 92632422) is 2-(benzotriazol-1-yl)-1-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]ethanone is CS(=O)(=O)N1CCCC[C@H]1C1CCN(C(=O)Cn2nnc3ccccc32)CC1.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is MUWYZAOHRZDOPA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27N5O3S/c1-28(26,27)24-11-5-4-7-17(24)15-9-12-22(13-10-15)19(25)14-23-18-8-3-2-6-16(18)20-21-23/h2-3,6,8,15,17H,4-5,7,9-14H2,1H3/t17-/m0/s1.
What are the key properties of 2-(benzotriazol-1-yl)-1-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]ethanone?
2-(benzotriazol-1-yl)-1-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 405.52 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 92632422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).