2-(3,4-dichlorophenyl)-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)ethanethioamide

C21H28Cl2N2O2S — CID 20517845

IUPAC2-(3,4-dichlorophenyl)-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)ethanethioamide
SMILESCN(C(=S)Cc1ccc(Cl)c(Cl)c1)C1CCC2(CC1N1CCCC1)OCCO2
InChIInChI=1S/C21H28Cl2N2O2S/c1-24(20(28)13-15-4-5-16(22)17(23)12-15)18-6-7-21(26-10-11-27-21)14-19(18)25-8-2-3-9-25/h4-5,12,18-19H,2-3,6-11,13-14H2,1H3
InChIKeyZWNADYDNSDYWGN-UHFFFAOYSA-N
MW443.44 g/mol
LogP4.56
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)ethanethioamide

2-(3,4-dichlorophenyl)-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)ethanethioamide (PubChem CID 20517845) has the molecular formula C21H28Cl2N2O2S and a molecular weight of 443.44 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)ethanethioamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)ethanethioamide
PubChem CID20517845
Molecular FormulaC21H28Cl2N2O2S
Molecular Weight443.44 g/mol
Exact Mass442.12
IUPAC Name2-(3,4-dichlorophenyl)-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)ethanethioamide
SMILESCN(C(=S)Cc1ccc(Cl)c(Cl)c1)C1CCC2(CC1N1CCCC1)OCCO2
InChIInChI=1S/C21H28Cl2N2O2S/c1-24(20(28)13-15-4-5-16(22)17(23)12-15)18-6-7-21(26-10-11-27-21)14-19(18)25-8-2-3-9-25/h4-5,12,18-19H,2-3,6-11,13-14H2,1H3
InChIKeyZWNADYDNSDYWGN-UHFFFAOYSA-N
XLogP4.56
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)ethanethioamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)ethanethioamide (CID 20517845) is 2-(3,4-dichlorophenyl)-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)ethanethioamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)ethanethioamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)ethanethioamide is CN(C(=S)Cc1ccc(Cl)c(Cl)c1)C1CCC2(CC1N1CCCC1)OCCO2.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)ethanethioamide?
The InChIKey is ZWNADYDNSDYWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N2O2S/c1-24(20(28)13-15-4-5-16(22)17(23)12-15)18-6-7-21(26-10-11-27-21)14-19(18)25-8-2-3-9-25/h4-5,12,18-19H,2-3,6-11,13-14H2,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)ethanethioamide?
2-(3,4-dichlorophenyl)-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)ethanethioamide has a molecular weight of 443.44 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)ethanethioamide is sourced from PubChem (CID 20517845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).