N-heptan-4-yl-5-(2-methylsulfanylethyl)-6-oxothiomorpholine-3-carboxamide

C15H28N2O2S2 — CID 59159394

IUPACN-heptan-4-yl-5-(2-methylsulfanylethyl)-6-oxothiomorpholine-3-carboxamide
SMILESCCCC(CCC)NC(=O)C1CSC(=O)C(CCSC)N1
InChIInChI=1S/C15H28N2O2S2/c1-4-6-11(7-5-2)16-14(18)13-10-21-15(19)12(17-13)8-9-20-3/h11-13,17H,4-10H2,1-3H3,(H,16,18)
InChIKeyBXXMARJDSMXKDD-UHFFFAOYSA-N
MW332.54 g/mol
LogP2.42
Rot. Bonds9

About N-heptan-4-yl-5-(2-methylsulfanylethyl)-6-oxothiomorpholine-3-carboxamide

N-heptan-4-yl-5-(2-methylsulfanylethyl)-6-oxothiomorpholine-3-carboxamide (PubChem CID 59159394) has the molecular formula C15H28N2O2S2 and a molecular weight of 332.54 g/mol. Its IUPAC name is N-heptan-4-yl-5-(2-methylsulfanylethyl)-6-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-heptan-4-yl-5-(2-methylsulfanylethyl)-6-oxothiomorpholine-3-carboxamide
PubChem CID59159394
Molecular FormulaC15H28N2O2S2
Molecular Weight332.54 g/mol
Exact Mass332.16
IUPAC NameN-heptan-4-yl-5-(2-methylsulfanylethyl)-6-oxothiomorpholine-3-carboxamide
SMILESCCCC(CCC)NC(=O)C1CSC(=O)C(CCSC)N1
InChIInChI=1S/C15H28N2O2S2/c1-4-6-11(7-5-2)16-14(18)13-10-21-15(19)12(17-13)8-9-20-3/h11-13,17H,4-10H2,1-3H3,(H,16,18)
InChIKeyBXXMARJDSMXKDD-UHFFFAOYSA-N
XLogP2.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.54
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-(2-methyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 5157994
N-cyclohexyl-2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 3522024
(2R)-N-cyclohexyl-3-methylsulfanyl-2-(propanoylamino)propanamide
CID 145981024
(2R)-2-acetamido-N-cyclohexyl-3-methylsulfanylpropanamide
CID 145990859
S-[2-[[(2R)-2-acetamido-3-acetylsulfanyl-propanoyl]amino]ethyl] ethanethioate
CID 516558
cyclo(L-leucyl-L-methionyl)
CID 14482358
N-cyclohexyl-2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 5059021
N-pentan-3-yl-2-thiomorpholin-4-ylacetamide
CID 53523746
(3S)-3-(2-methylsulfanylethyl)piperazine-2,6-dione
CID 177371444
(3R)-3-(2-methylsulfanylethyl)piperazine-2,6-dione
CID 177371445
(3S,6S)-3-(2-methylsulfanylethyl)-6-propan-2-ylpiperazine-2,5-dione
CID 163112287
3,6-Bis(2-(methylthio)ethyl)-2,5-piperazinedione
CID 169842

Frequently Asked Questions

What is the IUPAC name of N-heptan-4-yl-5-(2-methylsulfanylethyl)-6-oxothiomorpholine-3-carboxamide?
The IUPAC name of N-heptan-4-yl-5-(2-methylsulfanylethyl)-6-oxothiomorpholine-3-carboxamide (CID 59159394) is N-heptan-4-yl-5-(2-methylsulfanylethyl)-6-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for N-heptan-4-yl-5-(2-methylsulfanylethyl)-6-oxothiomorpholine-3-carboxamide?
The canonical SMILES for N-heptan-4-yl-5-(2-methylsulfanylethyl)-6-oxothiomorpholine-3-carboxamide is CCCC(CCC)NC(=O)C1CSC(=O)C(CCSC)N1.
What is the InChIKey of N-heptan-4-yl-5-(2-methylsulfanylethyl)-6-oxothiomorpholine-3-carboxamide?
The InChIKey is BXXMARJDSMXKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S2/c1-4-6-11(7-5-2)16-14(18)13-10-21-15(19)12(17-13)8-9-20-3/h11-13,17H,4-10H2,1-3H3,(H,16,18).
What are the key properties of N-heptan-4-yl-5-(2-methylsulfanylethyl)-6-oxothiomorpholine-3-carboxamide?
N-heptan-4-yl-5-(2-methylsulfanylethyl)-6-oxothiomorpholine-3-carboxamide has a molecular weight of 332.54 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-4-yl-5-(2-methylsulfanylethyl)-6-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 59159394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).