N-(1,1-dioxothiolan-3-yl)-2-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-2-oxoacetamide

C19H22N4O5S — CID 42652919

IUPACN-(1,1-dioxothiolan-3-yl)-2-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-2-oxoacetamide
SMILESO=C(NC1CCS(=O)(=O)C1)C(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C19H22N4O5S/c24-17(21-13-5-10-29(27,28)12-13)19(26)23-8-6-22(7-9-23)18(25)15-11-20-16-4-2-1-3-14(15)16/h1-4,11,13,20H,5-10,12H2,(H,21,24)
InChIKeyGQBZJCXLMRGWAK-UHFFFAOYSA-N
MW418.48 g/mol
LogP-0.24
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-2-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-2-oxoacetamide

N-(1,1-dioxothiolan-3-yl)-2-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-2-oxoacetamide (PubChem CID 42652919) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-2-oxoacetamide
PubChem CID42652919
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-2-oxoacetamide
SMILESO=C(NC1CCS(=O)(=O)C1)C(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C19H22N4O5S/c24-17(21-13-5-10-29(27,28)12-13)19(26)23-8-6-22(7-9-23)18(25)15-11-20-16-4-2-1-3-14(15)16/h1-4,11,13,20H,5-10,12H2,(H,21,24)
InChIKeyGQBZJCXLMRGWAK-UHFFFAOYSA-N
XLogP-0.24
TPSA119.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-1H-indole-3-carboxamide
CID 122245618
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 40609388
cyclopentyl-[4-(1H-indole-3-carbonyl)piperazin-1-yl]methanone
CID 110801628
2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(1H-indol-3-yl)prop-2-enamide
CID 4115390
cyclopropyl-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 49206253
N-[1-(1H-indole-3-carbonyl)piperidin-4-yl]-3-methylbut-2-enamide
CID 52901087
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 129367988
N-[1-(1H-indole-3-carbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)acetamide
CID 52898572
1H-indol-3-yl(morpholin-4-yl)methanone
CID 1481812
(4-ethyl-3-methylpiperazin-1-yl)-(1H-indol-3-yl)methanone
CID 63605636
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 6601813
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(1H-indol-3-yl)methanone
CID 121192906

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-2-oxoacetamide (CID 42652919) is N-(1,1-dioxothiolan-3-yl)-2-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-2-oxoacetamide is O=C(NC1CCS(=O)(=O)C1)C(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-2-oxoacetamide?
The InChIKey is GQBZJCXLMRGWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c24-17(21-13-5-10-29(27,28)12-13)19(26)23-8-6-22(7-9-23)18(25)15-11-20-16-4-2-1-3-14(15)16/h1-4,11,13,20H,5-10,12H2,(H,21,24).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-2-oxoacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-2-oxoacetamide has a molecular weight of 418.48 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 42652919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).