6-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one

C21H27ClN4O4S — CID 55474919

IUPAC6-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one
SMILESO=C(C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H27ClN4O4S/c22-17-4-2-16(3-5-17)14-24-9-1-10-25(12-11-24)21(28)19-6-7-20(27)26(23-19)18-8-13-31(29,30)15-18/h2-5,18H,1,6-15H2
InChIKeySMPIMQWELDJKSM-UHFFFAOYSA-N
MW466.99 g/mol
LogP1.54
Rot. Bonds4

About 6-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one

6-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one (PubChem CID 55474919) has the molecular formula C21H27ClN4O4S and a molecular weight of 466.99 g/mol. Its IUPAC name is 6-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one
PubChem CID55474919
Molecular FormulaC21H27ClN4O4S
Molecular Weight466.99 g/mol
Exact Mass466.14
IUPAC Name6-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one
SMILESO=C(C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H27ClN4O4S/c22-17-4-2-16(3-5-17)14-24-9-1-10-25(12-11-24)21(28)19-6-7-20(27)26(23-19)18-8-13-31(29,30)15-18/h2-5,18H,1,6-15H2
InChIKeySMPIMQWELDJKSM-UHFFFAOYSA-N
XLogP1.54
TPSA90.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-benzylpiperazine-1-carbonyl)-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one
CID 42906130
2-(1,1-dioxothiolan-3-yl)-6-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55369202
6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 30933642
2-(1,1-dioxothiolan-3-yl)-6-(4-propan-2-ylpiperazine-1-carbonyl)-4,5-dihydropyridazin-3-one
CID 55588982
2-(1,1-dioxothiolan-3-yl)-6-[4-(2-phenylethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55478862
2-(1,1-dioxothiolan-3-yl)-6-(3-ethylpiperidine-1-carbonyl)-4,5-dihydropyridazin-3-one
CID 55655130
6-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 95389723
2-(4-chlorophenoxy)ethyl 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677502
6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 30238305
1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 134010109
N-(5-chloro-2-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25439081
6-(2,3-dihydroindole-1-carbonyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 7875808

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one (CID 55474919) is 6-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 6-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one is O=C(C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)N1CCCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 6-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one?
The InChIKey is SMPIMQWELDJKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O4S/c22-17-4-2-16(3-5-17)14-24-9-1-10-25(12-11-24)21(28)19-6-7-20(27)26(23-19)18-8-13-31(29,30)15-18/h2-5,18H,1,6-15H2.
What are the key properties of 6-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one?
6-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one has a molecular weight of 466.99 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 55474919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).