N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide

C21H27N3O5S — CID 51971742

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C21H27N3O5S/c1-15(2)12-23(17-10-11-30(27,28)14-17)21(26)13-24-20(25)9-8-19(22-24)16-4-6-18(29-3)7-5-16/h4-9,15,17H,10-14H2,1-3H3/t17-/m0/s1
InChIKeyYLQJJXFKTCCLPO-KRWDZBQOSA-N
MW433.53 g/mol
LogP1.59
Rot. Bonds7

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide (PubChem CID 51971742) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide
PubChem CID51971742
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C21H27N3O5S/c1-15(2)12-23(17-10-11-30(27,28)14-17)21(26)13-24-20(25)9-8-19(22-24)16-4-6-18(29-3)7-5-16/h4-9,15,17H,10-14H2,1-3H3/t17-/m0/s1
InChIKeyYLQJJXFKTCCLPO-KRWDZBQOSA-N
XLogP1.59
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide
CID 51043696
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 51972300
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-(2-oxo-1-pyridinyl)acetamide
CID 9317338
(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 7260080
2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one
CID 71710584
2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one
CID 96556945
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 40607572
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726850
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896655
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 29319556
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604973
N-[(3S)-1,1-dioxothiolan-3-yl]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
CID 30826414

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide (CID 51971742) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide is COc1ccc(-c2ccc(=O)n(CC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)n2)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is YLQJJXFKTCCLPO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-15(2)12-23(17-10-11-30(27,28)14-17)21(26)13-24-20(25)9-8-19(22-24)16-4-6-18(29-3)7-5-16/h4-9,15,17H,10-14H2,1-3H3/t17-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 433.53 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 51971742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).