N'-(4-tert-butylbenzoyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carbohydrazide

C20H27N3O5S — CID 43066291

IUPACN'-(4-tert-butylbenzoyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCC(C)(C)c1ccc(C(=O)NNC(=O)C2CC(=O)N(C3CCS(=O)(=O)C3)C2)cc1
InChIInChI=1S/C20H27N3O5S/c1-20(2,3)15-6-4-13(5-7-15)18(25)21-22-19(26)14-10-17(24)23(11-14)16-8-9-29(27,28)12-16/h4-7,14,16H,8-12H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyWSKXIKADGVTBHZ-UHFFFAOYSA-N
MW421.52 g/mol
LogP0.78
Rot. Bonds3

About N'-(4-tert-butylbenzoyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carbohydrazide

N'-(4-tert-butylbenzoyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carbohydrazide (PubChem CID 43066291) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is N'-(4-tert-butylbenzoyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(4-tert-butylbenzoyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carbohydrazide
PubChem CID43066291
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC NameN'-(4-tert-butylbenzoyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCC(C)(C)c1ccc(C(=O)NNC(=O)C2CC(=O)N(C3CCS(=O)(=O)C3)C2)cc1
InChIInChI=1S/C20H27N3O5S/c1-20(2,3)15-6-4-13(5-7-15)18(25)21-22-19(26)14-10-17(24)23(11-14)16-8-9-29(27,28)12-16/h4-7,14,16H,8-12H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyWSKXIKADGVTBHZ-UHFFFAOYSA-N
XLogP0.78
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]benzamide
CID 16232802
1-(1,1-dioxothiolan-3-yl)-N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-5-oxopyrrolidine-3-carbohydrazide
CID 43055082
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(3-fluorophenyl)pyrazolidine-4-carboxamide
CID 77918101
N-(1,1-dioxothiolan-3-yl)-2-[3-(4-fluorophenyl)-5-methylpyrazolidin-4-yl]acetamide
CID 78154432
N'-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-methyl-2-methylsulfonylpentanehydrazide
CID 153720661
1,1-Dioxo-3-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]thiane-2-carboxamide
CID 173179786
1,1-Dioxo-4-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]thiane-2-carboxamide
CID 173179788
4-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)benzamide
CID 7259552
4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)benzamide
CID 7259553
4-tert-butyl-N-[3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzamide
CID 7997871
4-tert-butyl-N-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzamide
CID 7997873
4-tert-butyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938609

Frequently Asked Questions

What is the IUPAC name of N'-(4-tert-butylbenzoyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carbohydrazide?
The IUPAC name of N'-(4-tert-butylbenzoyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carbohydrazide (CID 43066291) is N'-(4-tert-butylbenzoyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carbohydrazide.
What is the SMILES notation for N'-(4-tert-butylbenzoyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carbohydrazide?
The canonical SMILES for N'-(4-tert-butylbenzoyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carbohydrazide is CC(C)(C)c1ccc(C(=O)NNC(=O)C2CC(=O)N(C3CCS(=O)(=O)C3)C2)cc1.
What is the InChIKey of N'-(4-tert-butylbenzoyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carbohydrazide?
The InChIKey is WSKXIKADGVTBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-20(2,3)15-6-4-13(5-7-15)18(25)21-22-19(26)14-10-17(24)23(11-14)16-8-9-29(27,28)12-16/h4-7,14,16H,8-12H2,1-3H3,(H,21,25)(H,22,26).
What are the key properties of N'-(4-tert-butylbenzoyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carbohydrazide?
N'-(4-tert-butylbenzoyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carbohydrazide has a molecular weight of 421.52 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-tert-butylbenzoyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carbohydrazide is sourced from PubChem (CID 43066291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).