N-methyl-4-[[3-[2-(methylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide

C16H25N3O4S — CID 126502513

IUPACN-methyl-4-[[3-[2-(methylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
SMILESCNC(=O)CSC1CC(=O)N(CC2CCC(C(=O)NC)CC2)C1=O
InChIInChI=1S/C16H25N3O4S/c1-17-13(20)9-24-12-7-14(21)19(16(12)23)8-10-3-5-11(6-4-10)15(22)18-2/h10-12H,3-9H2,1-2H3,(H,17,20)(H,18,22)
InChIKeyCSUZBSYCQCMWPB-UHFFFAOYSA-N
MW355.46 g/mol
LogP0.15
Rot. Bonds6

About N-methyl-4-[[3-[2-(methylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide

N-methyl-4-[[3-[2-(methylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 126502513) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-methyl-4-[[3-[2-(methylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[3-[2-(methylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
PubChem CID126502513
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC NameN-methyl-4-[[3-[2-(methylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
SMILESCNC(=O)CSC1CC(=O)N(CC2CCC(C(=O)NC)CC2)C1=O
InChIInChI=1S/C16H25N3O4S/c1-17-13(20)9-24-12-7-14(21)19(16(12)23)8-10-3-5-11(6-4-10)15(22)18-2/h10-12H,3-9H2,1-2H3,(H,17,20)(H,18,22)
InChIKeyCSUZBSYCQCMWPB-UHFFFAOYSA-N
XLogP0.15
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 50.15
H-Bond Donors ≤ 52
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-methyl-4-[[3-[2-(methylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-methyl-4-[[3-[2-(methylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide (CID 126502513) is N-methyl-4-[[3-[2-(methylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-methyl-4-[[3-[2-(methylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-methyl-4-[[3-[2-(methylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide is CNC(=O)CSC1CC(=O)N(CC2CCC(C(=O)NC)CC2)C1=O.
What is the InChIKey of N-methyl-4-[[3-[2-(methylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide?
The InChIKey is CSUZBSYCQCMWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-17-13(20)9-24-12-7-14(21)19(16(12)23)8-10-3-5-11(6-4-10)15(22)18-2/h10-12H,3-9H2,1-2H3,(H,17,20)(H,18,22).
What are the key properties of N-methyl-4-[[3-[2-(methylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide?
N-methyl-4-[[3-[2-(methylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 355.46 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[3-[2-(methylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 126502513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).