N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-oxo-1,4-dihydropyridazine-6-carboxamide

C16H17N3O6S — CID 2477002

IUPACN-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-oxo-1,4-dihydropyridazine-6-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1=CCC(=O)N([C@@H]2CCS(=O)(=O)C2)N1
InChIInChI=1S/C16H17N3O6S/c20-15-4-2-12(18-19(15)11-5-6-26(22,23)8-11)16(21)17-10-1-3-13-14(7-10)25-9-24-13/h1-3,7,11,18H,4-6,8-9H2,(H,17,21)/t11-/m1/s1
InChIKeyUFFGDDOKWSFYMB-LLVKDONJSA-N
MW379.39 g/mol
LogP0.16
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-oxo-1,4-dihydropyridazine-6-carboxamide

N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-oxo-1,4-dihydropyridazine-6-carboxamide (PubChem CID 2477002) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-oxo-1,4-dihydropyridazine-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-oxo-1,4-dihydropyridazine-6-carboxamide
PubChem CID2477002
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-oxo-1,4-dihydropyridazine-6-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1=CCC(=O)N([C@@H]2CCS(=O)(=O)C2)N1
InChIInChI=1S/C16H17N3O6S/c20-15-4-2-12(18-19(15)11-5-6-26(22,23)8-11)16(21)17-10-1-3-13-14(7-10)25-9-24-13/h1-3,7,11,18H,4-6,8-9H2,(H,17,21)/t11-/m1/s1
InChIKeyUFFGDDOKWSFYMB-LLVKDONJSA-N
XLogP0.16
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109663
N-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide
CID 110863226
N-(1,3-benzodioxol-5-yl)-4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39347045
N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9042682
N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9042669
N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
CID 43179271
N-(1,3-benzodioxol-5-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 51302967
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 51718280
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 51718279
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 51939784
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668403
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736229

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-oxo-1,4-dihydropyridazine-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-oxo-1,4-dihydropyridazine-6-carboxamide (CID 2477002) is N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-oxo-1,4-dihydropyridazine-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-oxo-1,4-dihydropyridazine-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-oxo-1,4-dihydropyridazine-6-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1=CCC(=O)N([C@@H]2CCS(=O)(=O)C2)N1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-oxo-1,4-dihydropyridazine-6-carboxamide?
The InChIKey is UFFGDDOKWSFYMB-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17N3O6S/c20-15-4-2-12(18-19(15)11-5-6-26(22,23)8-11)16(21)17-10-1-3-13-14(7-10)25-9-24-13/h1-3,7,11,18H,4-6,8-9H2,(H,17,21)/t11-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-oxo-1,4-dihydropyridazine-6-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-oxo-1,4-dihydropyridazine-6-carboxamide has a molecular weight of 379.39 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-oxo-1,4-dihydropyridazine-6-carboxamide is sourced from PubChem (CID 2477002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).