[3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone

C21H31N3O3S — CID 112844471

IUPAC[3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(CN2CCN(C3CCS(=O)(=O)C3)CC2)c1)N1CCCCC1
InChIInChI=1S/C21H31N3O3S/c25-21(24-8-2-1-3-9-24)19-6-4-5-18(15-19)16-22-10-12-23(13-11-22)20-7-14-28(26,27)17-20/h4-6,15,20H,1-3,7-14,16-17H2
InChIKeyDHCCEYTWOWFXKW-UHFFFAOYSA-N
MW405.56 g/mol
LogP1.62
Rot. Bonds4

About [3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone

[3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 112844471) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is [3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
PubChem CID112844471
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name[3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(CN2CCN(C3CCS(=O)(=O)C3)CC2)c1)N1CCCCC1
InChIInChI=1S/C21H31N3O3S/c25-21(24-8-2-1-3-9-24)19-6-4-5-18(15-19)16-22-10-12-23(13-11-22)20-7-14-28(26,27)17-20/h4-6,15,20H,1-3,7-14,16-17H2
InChIKeyDHCCEYTWOWFXKW-UHFFFAOYSA-N
XLogP1.62
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 10828160
3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 42916794
[3-(piperazin-1-ylmethyl)phenyl]-piperidin-1-ylmethanone
CID 10755739
[3-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 60527564
(3-aminopiperidin-1-yl)-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone
CID 119380499
(4-aminopiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 119376092
N-cyclopentyl-3-[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 55569691
(3-hydroxypiperidin-1-yl)-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 111536594
[3-(aminomethyl)phenyl]-(4-cyclopropylpiperazin-1-yl)methanone
CID 61439888
(3R)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 8971441
[3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
CID 60527766
[4-(1-aminoethyl)piperidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone
CID 119519782

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone (CID 112844471) is [3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone is O=C(c1cccc(CN2CCN(C3CCS(=O)(=O)C3)CC2)c1)N1CCCCC1.
What is the InChIKey of [3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is DHCCEYTWOWFXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c25-21(24-8-2-1-3-9-24)19-6-4-5-18(15-19)16-22-10-12-23(13-11-22)20-7-14-28(26,27)17-20/h4-6,15,20H,1-3,7-14,16-17H2.
What are the key properties of [3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone?
[3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 405.56 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 112844471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).