N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

C20H26ClN5O4S — CID 25411884

IUPACN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1
InChIInChI=1S/C20H26ClN5O4S/c1-24-7-9-25(10-8-24)18-4-2-14(21)12-17(18)22-20(28)16-3-5-19(27)26(23-16)15-6-11-31(29,30)13-15/h2,4,12,15H,3,5-11,13H2,1H3,(H,22,28)/t15-/m0/s1
InChIKeySXZARQJZEAMRAK-HNNXBMFYSA-N
MW467.98 g/mol
LogP1.20
Rot. Bonds4

About N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 25411884) has the molecular formula C20H26ClN5O4S and a molecular weight of 467.98 g/mol. Its IUPAC name is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID25411884
Molecular FormulaC20H26ClN5O4S
Molecular Weight467.98 g/mol
Exact Mass467.14
IUPAC NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1
InChIInChI=1S/C20H26ClN5O4S/c1-24-7-9-25(10-8-24)18-4-2-14(21)12-17(18)22-20(28)16-3-5-19(27)26(23-16)15-6-11-31(29,30)13-15/h2,4,12,15H,3,5-11,13H2,1H3,(H,22,28)/t15-/m0/s1
InChIKeySXZARQJZEAMRAK-HNNXBMFYSA-N
XLogP1.20
TPSA102.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloro-2-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25439081
N-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 42906742
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 47014200
N-(3-chloro-4-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25498808
N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17420346
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]-4,5-dihydropyridazine-3-carboxamide
CID 43013811
N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17490128
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25479676
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(2-piperidin-1-yl-3-pyridinyl)-4,5-dihydropyridazine-3-carboxamide
CID 55983638
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 8778813
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 8778815
N-(4-chloro-2-methylnaphthalen-1-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 99784182

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 25411884) is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is CN1CCN(c2ccc(Cl)cc2NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1.
What is the InChIKey of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is SXZARQJZEAMRAK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26ClN5O4S/c1-24-7-9-25(10-8-24)18-4-2-14(21)12-17(18)22-20(28)16-3-5-19(27)26(23-16)15-6-11-31(29,30)13-15/h2,4,12,15H,3,5-11,13H2,1H3,(H,22,28)/t15-/m0/s1.
What are the key properties of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 467.98 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 25411884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).