2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(thian-4-yl)acetamide

C22H31N3O3S — CID 70711996

IUPAC2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(thian-4-yl)acetamide
SMILESCCCCN1CCN(C(C(=O)N(C)C2CCSCC2)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C22H31N3O3S/c1-3-4-12-24-13-14-25(22(28)21(24)27)19(17-8-6-5-7-9-17)20(26)23(2)18-10-15-29-16-11-18/h5-9,18-19H,3-4,10-16H2,1-2H3
InChIKeyHRXCOWZTBYBTBG-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.55
Rot. Bonds7

About 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(thian-4-yl)acetamide

2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(thian-4-yl)acetamide (PubChem CID 70711996) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(thian-4-yl)acetamide.

Molecular Properties

Compound Name2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(thian-4-yl)acetamide
PubChem CID70711996
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(thian-4-yl)acetamide
SMILESCCCCN1CCN(C(C(=O)N(C)C2CCSCC2)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C22H31N3O3S/c1-3-4-12-24-13-14-25(22(28)21(24)27)19(17-8-6-5-7-9-17)20(26)23(2)18-10-15-29-16-11-18/h5-9,18-19H,3-4,10-16H2,1-2H3
InChIKeyHRXCOWZTBYBTBG-UHFFFAOYSA-N
XLogP2.55
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(thian-4-yl)acetamide?
The IUPAC name of 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(thian-4-yl)acetamide (CID 70711996) is 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(thian-4-yl)acetamide.
What is the SMILES notation for 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(thian-4-yl)acetamide?
The canonical SMILES for 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(thian-4-yl)acetamide is CCCCN1CCN(C(C(=O)N(C)C2CCSCC2)c2ccccc2)C(=O)C1=O.
What is the InChIKey of 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(thian-4-yl)acetamide?
The InChIKey is HRXCOWZTBYBTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-3-4-12-24-13-14-25(22(28)21(24)27)19(17-8-6-5-7-9-17)20(26)23(2)18-10-15-29-16-11-18/h5-9,18-19H,3-4,10-16H2,1-2H3.
What are the key properties of 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(thian-4-yl)acetamide?
2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(thian-4-yl)acetamide has a molecular weight of 417.58 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(thian-4-yl)acetamide is sourced from PubChem (CID 70711996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).