[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-(4-methylsulfonylpiperidin-1-yl)methanone

C21H31N3O4S — CID 130377210

IUPAC[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-(4-methylsulfonylpiperidin-1-yl)methanone
SMILESC[C@@H](c1ccc2c(c1)OCC2)N1CCN(C(=O)N2CCC(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C21H31N3O4S/c1-16(18-4-3-17-7-14-28-20(17)15-18)22-10-12-24(13-11-22)21(25)23-8-5-19(6-9-23)29(2,26)27/h3-4,15-16,19H,5-14H2,1-2H3/t16-/m0/s1
InChIKeyQJXBURZIVHEUSR-INIZCTEOSA-N
MW421.56 g/mol
LogP1.93
Rot. Bonds3

About [4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-(4-methylsulfonylpiperidin-1-yl)methanone

[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-(4-methylsulfonylpiperidin-1-yl)methanone (PubChem CID 130377210) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is [4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-(4-methylsulfonylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-(4-methylsulfonylpiperidin-1-yl)methanone
PubChem CID130377210
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-(4-methylsulfonylpiperidin-1-yl)methanone
SMILESC[C@@H](c1ccc2c(c1)OCC2)N1CCN(C(=O)N2CCC(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C21H31N3O4S/c1-16(18-4-3-17-7-14-28-20(17)15-18)22-10-12-24(13-11-22)21(25)23-8-5-19(6-9-23)29(2,26)27/h3-4,15-16,19H,5-14H2,1-2H3/t16-/m0/s1
InChIKeyQJXBURZIVHEUSR-INIZCTEOSA-N
XLogP1.93
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 130377037
1-[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethanone
CID 130376924
1-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]ethanone
CID 163921624
1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazine;dihydrochloride
CID 127264092
[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane
CID 142414088
1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(1-methylpyrazol-4-yl)piperazine
CID 130376943
[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane
CID 142414040
[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane
CID 153306256
4-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrrolidin-2-one
CID 130377006
1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]propan-2-ol
CID 170048089
1-[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylbutan-1-one;ethane
CID 145356805
1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine
CID 130376966

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-(4-methylsulfonylpiperidin-1-yl)methanone?
The IUPAC name of [4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-(4-methylsulfonylpiperidin-1-yl)methanone (CID 130377210) is [4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-(4-methylsulfonylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-(4-methylsulfonylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-(4-methylsulfonylpiperidin-1-yl)methanone is C[C@@H](c1ccc2c(c1)OCC2)N1CCN(C(=O)N2CCC(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of [4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-(4-methylsulfonylpiperidin-1-yl)methanone?
The InChIKey is QJXBURZIVHEUSR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-16(18-4-3-17-7-14-28-20(17)15-18)22-10-12-24(13-11-22)21(25)23-8-5-19(6-9-23)29(2,26)27/h3-4,15-16,19H,5-14H2,1-2H3/t16-/m0/s1.
What are the key properties of [4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-(4-methylsulfonylpiperidin-1-yl)methanone?
[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-(4-methylsulfonylpiperidin-1-yl)methanone has a molecular weight of 421.56 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-(4-methylsulfonylpiperidin-1-yl)methanone is sourced from PubChem (CID 130377210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).