N-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]carbamoyl]phenyl]oxolane-2-carboxamide

C18H23N3O6S — CID 43070329

IUPACN-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]carbamoyl]phenyl]oxolane-2-carboxamide
SMILESO=C(CC1CCS(=O)(=O)C1)NNC(=O)c1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C18H23N3O6S/c22-16(9-12-6-8-28(25,26)11-12)20-21-17(23)13-3-1-4-14(10-13)19-18(24)15-5-2-7-27-15/h1,3-4,10,12,15H,2,5-9,11H2,(H,19,24)(H,20,22)(H,21,23)
InChIKeyKSGDXXJADJMPKO-UHFFFAOYSA-N
MW409.46 g/mol
LogP0.39
Rot. Bonds5

About N-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]carbamoyl]phenyl]oxolane-2-carboxamide

N-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]carbamoyl]phenyl]oxolane-2-carboxamide (PubChem CID 43070329) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is N-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]carbamoyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]carbamoyl]phenyl]oxolane-2-carboxamide
PubChem CID43070329
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC NameN-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]carbamoyl]phenyl]oxolane-2-carboxamide
SMILESO=C(CC1CCS(=O)(=O)C1)NNC(=O)c1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C18H23N3O6S/c22-16(9-12-6-8-28(25,26)11-12)20-21-17(23)13-3-1-4-14(10-13)19-18(24)15-5-2-7-27-15/h1,3-4,10,12,15H,2,5-9,11H2,(H,19,24)(H,20,22)(H,21,23)
InChIKeyKSGDXXJADJMPKO-UHFFFAOYSA-N
XLogP0.39
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide
CID 46464008
3-bromo-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938641
N-[3-(2-hydroxyethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 78845452
3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 4125020
N-[3-(2-cyclopentylethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 42884229
(2R)-N-[3-[[[2-(4-chlorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]oxolane-2-carboxamide
CID 25470546
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide
CID 8938684
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 46463544
N-[3-[2-(methylamino)ethylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 119504077
N-[3-(benzylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 2971215
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]carbamoyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]carbamoyl]phenyl]oxolane-2-carboxamide (CID 43070329) is N-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]carbamoyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]carbamoyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]carbamoyl]phenyl]oxolane-2-carboxamide is O=C(CC1CCS(=O)(=O)C1)NNC(=O)c1cccc(NC(=O)C2CCCO2)c1.
What is the InChIKey of N-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]carbamoyl]phenyl]oxolane-2-carboxamide?
The InChIKey is KSGDXXJADJMPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S/c22-16(9-12-6-8-28(25,26)11-12)20-21-17(23)13-3-1-4-14(10-13)19-18(24)15-5-2-7-27-15/h1,3-4,10,12,15H,2,5-9,11H2,(H,19,24)(H,20,22)(H,21,23).
What are the key properties of N-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]carbamoyl]phenyl]oxolane-2-carboxamide?
N-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]carbamoyl]phenyl]oxolane-2-carboxamide has a molecular weight of 409.46 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]carbamoyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 43070329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).