[4-(adamantane-1-carbonyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone

C20H30N2O4S — CID 17415697

IUPAC[4-(adamantane-1-carbonyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C20H30N2O4S/c23-18(17-1-6-27(25,26)13-17)21-2-4-22(5-3-21)19(24)20-10-14-7-15(11-20)9-16(8-14)12-20/h14-17H,1-13H2
InChIKeyNHZNOHLURMTNMP-UHFFFAOYSA-N
MW394.54 g/mol
LogP1.31
Rot. Bonds2

About [4-(adamantane-1-carbonyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone

[4-(adamantane-1-carbonyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone (PubChem CID 17415697) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone.

Molecular Properties

Compound Name[4-(adamantane-1-carbonyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
PubChem CID17415697
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name[4-(adamantane-1-carbonyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C20H30N2O4S/c23-18(17-1-6-27(25,26)13-17)21-2-4-22(5-3-21)19(24)20-10-14-7-15(11-20)9-16(8-14)12-20/h14-17H,1-13H2
InChIKeyNHZNOHLURMTNMP-UHFFFAOYSA-N
XLogP1.31
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
1-adamantyl(azepan-1-yl)methanone
CID 2838808
(4-methylpiperazin-1-yl)-[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methanone
CID 7471137
1-[4-(1,1-dioxothiane-4-carbonyl)piperazin-1-yl]ethanone
CID 110850378
[4-[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-cyclobutylmethanone
CID 56512274
4-(1,1-dioxothiane-4-carbonyl)piperazine-1-carbaldehyde
CID 110850182
[4-[(3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]piperazin-1-yl]-[(1R,8R)-3-tricyclo[4.3.1.13,8]undecanyl]methanone
CID 98129534
(1,1-dioxothian-4-yl)-piperidin-1-ylmethanone
CID 110848852
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(1-pyrazin-2-ylpiperidin-4-yl)methanone
CID 78852026
1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carbonitrile
CID 49063506
(1,1-dioxothiolan-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029559
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 107159946

Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
The IUPAC name of [4-(adamantane-1-carbonyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone (CID 17415697) is [4-(adamantane-1-carbonyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone.
What is the SMILES notation for [4-(adamantane-1-carbonyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
The canonical SMILES for [4-(adamantane-1-carbonyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone is O=C(C1CCS(=O)(=O)C1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of [4-(adamantane-1-carbonyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
The InChIKey is NHZNOHLURMTNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c23-18(17-1-6-27(25,26)13-17)21-2-4-22(5-3-21)19(24)20-10-14-7-15(11-20)9-16(8-14)12-20/h14-17H,1-13H2.
What are the key properties of [4-(adamantane-1-carbonyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone has a molecular weight of 394.54 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(adamantane-1-carbonyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone is sourced from PubChem (CID 17415697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).