(3,3-dimethylcyclohexyl)-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone

C17H30N2O4S — CID 167916588

IUPAC(3,3-dimethylcyclohexyl)-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
SMILESCC1(C)CCCC(C(=O)N2CCN(C3CS(=O)(=O)CC3O)CC2)C1
InChIInChI=1S/C17H30N2O4S/c1-17(2)5-3-4-13(10-17)16(21)19-8-6-18(7-9-19)14-11-24(22,23)12-15(14)20/h13-15,20H,3-12H2,1-2H3
InChIKeyLKQWTTRLNDNGBT-UHFFFAOYSA-N
MW358.50 g/mol
LogP0.50
Rot. Bonds2

About (3,3-dimethylcyclohexyl)-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone

(3,3-dimethylcyclohexyl)-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone (PubChem CID 167916588) has the molecular formula C17H30N2O4S and a molecular weight of 358.50 g/mol. Its IUPAC name is (3,3-dimethylcyclohexyl)-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,3-dimethylcyclohexyl)-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
PubChem CID167916588
Molecular FormulaC17H30N2O4S
Molecular Weight358.50 g/mol
Exact Mass358.19
IUPAC Name(3,3-dimethylcyclohexyl)-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
SMILESCC1(C)CCCC(C(=O)N2CCN(C3CS(=O)(=O)CC3O)CC2)C1
InChIInChI=1S/C17H30N2O4S/c1-17(2)5-3-4-13(10-17)16(21)19-8-6-18(7-9-19)14-11-24(22,23)12-15(14)20/h13-15,20H,3-12H2,1-2H3
InChIKeyLKQWTTRLNDNGBT-UHFFFAOYSA-N
XLogP0.50
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylcyclohexyl)-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
The IUPAC name of (3,3-dimethylcyclohexyl)-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone (CID 167916588) is (3,3-dimethylcyclohexyl)-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,3-dimethylcyclohexyl)-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3,3-dimethylcyclohexyl)-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone is CC1(C)CCCC(C(=O)N2CCN(C3CS(=O)(=O)CC3O)CC2)C1.
What is the InChIKey of (3,3-dimethylcyclohexyl)-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
The InChIKey is LKQWTTRLNDNGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4S/c1-17(2)5-3-4-13(10-17)16(21)19-8-6-18(7-9-19)14-11-24(22,23)12-15(14)20/h13-15,20H,3-12H2,1-2H3.
What are the key properties of (3,3-dimethylcyclohexyl)-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
(3,3-dimethylcyclohexyl)-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone has a molecular weight of 358.50 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylcyclohexyl)-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 167916588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).