3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide

C21H30N2O4S — CID 176728857

IUPAC3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide
SMILESCC(C)Oc1ccc(CCNC(=O)CCN2C(=O)CC(SC(C)C)C2=O)cc1
InChIInChI=1S/C21H30N2O4S/c1-14(2)27-17-7-5-16(6-8-17)9-11-22-19(24)10-12-23-20(25)13-18(21(23)26)28-15(3)4/h5-8,14-15,18H,9-13H2,1-4H3,(H,22,24)
InChIKeyKBJQQQDYBXWZNC-UHFFFAOYSA-N
MW406.55 g/mol
LogP2.79
Rot. Bonds10

About 3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide

3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide (PubChem CID 176728857) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is 3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide
PubChem CID176728857
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide
SMILESCC(C)Oc1ccc(CCNC(=O)CCN2C(=O)CC(SC(C)C)C2=O)cc1
InChIInChI=1S/C21H30N2O4S/c1-14(2)27-17-7-5-16(6-8-17)9-11-22-19(24)10-12-23-20(25)13-18(21(23)26)28-15(3)4/h5-8,14-15,18H,9-13H2,1-4H3,(H,22,24)
InChIKeyKBJQQQDYBXWZNC-UHFFFAOYSA-N
XLogP2.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-[2-(4-methoxyphenyl)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 169161456
6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(2-methylpropylsulfonyl)ethyl]hexanamide
CID 118360441
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2710099
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2710098
N-(2-methoxyethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 59257637
N-[2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-yloxyanilino)propanamide
CID 109025818
3-(3-deuteriophosphanylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-methoxyethyl)propanamide
CID 172547848
N-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanamide
CID 171599699
2-(2,4-dimethylpiperazin-1-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 71877575
N-[3-(ethylamino)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 148839265
3-(3,4-dimethoxyphenyl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide
CID 33155420
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 39466294

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide?
The IUPAC name of 3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide (CID 176728857) is 3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide is CC(C)Oc1ccc(CCNC(=O)CCN2C(=O)CC(SC(C)C)C2=O)cc1.
What is the InChIKey of 3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide?
The InChIKey is KBJQQQDYBXWZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-14(2)27-17-7-5-16(6-8-17)9-11-22-19(24)10-12-23-20(25)13-18(21(23)26)28-15(3)4/h5-8,14-15,18H,9-13H2,1-4H3,(H,22,24).
What are the key properties of 3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide?
3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide has a molecular weight of 406.55 g/mol, XLogP of 2.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide is sourced from PubChem (CID 176728857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).