N-[5-[[4-[4-ethyl-1-(2-methylprop-2-enyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide

C21H30N4O3S — CID 45170449

IUPACN-[5-[[4-[4-ethyl-1-(2-methylprop-2-enyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide
SMILESC=C(C)CN1C(=O)NC(CC)(C2CCN(Cc3ccc(NC(C)=O)s3)CC2)C1=O
InChIInChI=1S/C21H30N4O3S/c1-5-21(19(27)25(12-14(2)3)20(28)23-21)16-8-10-24(11-9-16)13-17-6-7-18(29-17)22-15(4)26/h6-7,16H,2,5,8-13H2,1,3-4H3,(H,22,26)(H,23,28)
InChIKeyAOJSRUUBEDBAHC-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.20
Rot. Bonds7

About N-[5-[[4-[4-ethyl-1-(2-methylprop-2-enyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide

N-[5-[[4-[4-ethyl-1-(2-methylprop-2-enyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide (PubChem CID 45170449) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[5-[[4-[4-ethyl-1-(2-methylprop-2-enyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-[4-ethyl-1-(2-methylprop-2-enyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide
PubChem CID45170449
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC NameN-[5-[[4-[4-ethyl-1-(2-methylprop-2-enyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide
SMILESC=C(C)CN1C(=O)NC(CC)(C2CCN(Cc3ccc(NC(C)=O)s3)CC2)C1=O
InChIInChI=1S/C21H30N4O3S/c1-5-21(19(27)25(12-14(2)3)20(28)23-21)16-8-10-24(11-9-16)13-17-6-7-18(29-17)22-15(4)26/h6-7,16H,2,5,8-13H2,1,3-4H3,(H,22,26)(H,23,28)
InChIKeyAOJSRUUBEDBAHC-UHFFFAOYSA-N
XLogP3.20
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[4-ethyl-1-(2-methylprop-2-enyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide?
The IUPAC name of N-[5-[[4-[4-ethyl-1-(2-methylprop-2-enyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide (CID 45170449) is N-[5-[[4-[4-ethyl-1-(2-methylprop-2-enyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide.
What is the SMILES notation for N-[5-[[4-[4-ethyl-1-(2-methylprop-2-enyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide?
The canonical SMILES for N-[5-[[4-[4-ethyl-1-(2-methylprop-2-enyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide is C=C(C)CN1C(=O)NC(CC)(C2CCN(Cc3ccc(NC(C)=O)s3)CC2)C1=O.
What is the InChIKey of N-[5-[[4-[4-ethyl-1-(2-methylprop-2-enyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide?
The InChIKey is AOJSRUUBEDBAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-5-21(19(27)25(12-14(2)3)20(28)23-21)16-8-10-24(11-9-16)13-17-6-7-18(29-17)22-15(4)26/h6-7,16H,2,5,8-13H2,1,3-4H3,(H,22,26)(H,23,28).
What are the key properties of N-[5-[[4-[4-ethyl-1-(2-methylprop-2-enyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide?
N-[5-[[4-[4-ethyl-1-(2-methylprop-2-enyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide has a molecular weight of 418.56 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[4-ethyl-1-(2-methylprop-2-enyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide is sourced from PubChem (CID 45170449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).