N,N-dimethyl-2-[[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetamide

C20H32N2O4S — CID 146319814

IUPACN,N-dimethyl-2-[[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetamide
SMILESCC(C)C(=O)C1CCC(CN2C(=O)CC(CSCC(=O)N(C)C)C2=O)CC1
InChIInChI=1S/C20H32N2O4S/c1-13(2)19(25)15-7-5-14(6-8-15)10-22-17(23)9-16(20(22)26)11-27-12-18(24)21(3)4/h13-16H,5-12H2,1-4H3
InChIKeyOVNOOFXVBUSYCF-UHFFFAOYSA-N
MW396.55 g/mol
LogP2.21
Rot. Bonds8

About N,N-dimethyl-2-[[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetamide

N,N-dimethyl-2-[[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetamide (PubChem CID 146319814) has the molecular formula C20H32N2O4S and a molecular weight of 396.55 g/mol. Its IUPAC name is N,N-dimethyl-2-[[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetamide
PubChem CID146319814
Molecular FormulaC20H32N2O4S
Molecular Weight396.55 g/mol
Exact Mass396.21
IUPAC NameN,N-dimethyl-2-[[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetamide
SMILESCC(C)C(=O)C1CCC(CN2C(=O)CC(CSCC(=O)N(C)C)C2=O)CC1
InChIInChI=1S/C20H32N2O4S/c1-13(2)19(25)15-7-5-14(6-8-15)10-22-17(23)9-16(20(22)26)11-27-12-18(24)21(3)4/h13-16H,5-12H2,1-4H3
InChIKeyOVNOOFXVBUSYCF-UHFFFAOYSA-N
XLogP2.21
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetamide?
The IUPAC name of N,N-dimethyl-2-[[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetamide (CID 146319814) is N,N-dimethyl-2-[[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetamide is CC(C)C(=O)C1CCC(CN2C(=O)CC(CSCC(=O)N(C)C)C2=O)CC1.
What is the InChIKey of N,N-dimethyl-2-[[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetamide?
The InChIKey is OVNOOFXVBUSYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4S/c1-13(2)19(25)15-7-5-14(6-8-15)10-22-17(23)9-16(20(22)26)11-27-12-18(24)21(3)4/h13-16H,5-12H2,1-4H3.
What are the key properties of N,N-dimethyl-2-[[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetamide?
N,N-dimethyl-2-[[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetamide has a molecular weight of 396.55 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetamide is sourced from PubChem (CID 146319814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).