N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclohexanecarboxamide

C22H38N2O3S — CID 512855

IUPACN-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclohexanecarboxamide
SMILESCCCCCCCCCN1C(=O)CC(SCCNC(=O)C2CCCCC2)C1=O
InChIInChI=1S/C22H38N2O3S/c1-2-3-4-5-6-7-11-15-24-20(25)17-19(22(24)27)28-16-14-23-21(26)18-12-9-8-10-13-18/h18-19H,2-17H2,1H3,(H,23,26)
InChIKeyIWDOZHJZVTUCED-UHFFFAOYSA-N
MW410.62 g/mol
LogP4.29
Rot. Bonds13

About N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclohexanecarboxamide

N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclohexanecarboxamide (PubChem CID 512855) has the molecular formula C22H38N2O3S and a molecular weight of 410.62 g/mol. Its IUPAC name is N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclohexanecarboxamide
PubChem CID512855
Molecular FormulaC22H38N2O3S
Molecular Weight410.62 g/mol
Exact Mass410.26
IUPAC NameN-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclohexanecarboxamide
SMILESCCCCCCCCCN1C(=O)CC(SCCNC(=O)C2CCCCC2)C1=O
InChIInChI=1S/C22H38N2O3S/c1-2-3-4-5-6-7-11-15-24-20(25)17-19(22(24)27)28-16-14-23-21(26)18-12-9-8-10-13-18/h18-19H,2-17H2,1H3,(H,23,26)
InChIKeyIWDOZHJZVTUCED-UHFFFAOYSA-N
XLogP4.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.62
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-N-[2-(1-nonyl-2,5-dioxo-pyrrolidin-3-yl)sulfanylethyl]hexanamide
CID 512848
N-[2-(1-nonyl-2,5-dioxo-pyrrolidin-3-yl)sulfanylethyl]cyclopropanecarboxamide
CID 512849
N-[2-(1-nonyl-2,5-dioxo-pyrrolidin-3-yl)sulfanylethyl]cyclopentanecarboxamide
CID 512854
3-[(2-Aminoethyl)thio]-3-methyl-1-nonylpyrrolidine-2,5-dione
CID 512861
N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethyl]-3-dodecylsulfanyl-2-methylpropanamide
CID 20576080
4-[[3-[3-[[(E)-but-2-enyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 20720062
N-(2-acetamidoethyl)-4-[(3-ethylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
CID 20771816
N-methyl-4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carboxamide
CID 20775159
6-[3-(2-Tert-butyl-3,3-dimethylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
CID 20793760
2-ethyl-N-[1-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethenyl]hexanamide
CID 22893959
3-(4-cyclohexylbutanoyl)-N-methyl-N-[6-(methylamino)hexyl]-1,3-thiazolidine-4-carboxamide
CID 23503461
4-[[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide
CID 23518240

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclohexanecarboxamide (CID 512855) is N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclohexanecarboxamide is CCCCCCCCCN1C(=O)CC(SCCNC(=O)C2CCCCC2)C1=O.
What is the InChIKey of N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclohexanecarboxamide?
The InChIKey is IWDOZHJZVTUCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O3S/c1-2-3-4-5-6-7-11-15-24-20(25)17-19(22(24)27)28-16-14-23-21(26)18-12-9-8-10-13-18/h18-19H,2-17H2,1H3,(H,23,26).
What are the key properties of N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclohexanecarboxamide?
N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclohexanecarboxamide has a molecular weight of 410.62 g/mol, XLogP of 4.29, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclohexanecarboxamide is sourced from PubChem (CID 512855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).