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

C21H26N4O5S — CID 25485147

IUPACN-[2-(cyclopentylcarbamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(Nc1ccccc1C(=O)NC1CCCC1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C21H26N4O5S/c26-19-10-9-18(24-25(19)15-11-12-31(29,30)13-15)21(28)23-17-8-4-3-7-16(17)20(27)22-14-5-1-2-6-14/h3-4,7-8,14-15H,1-2,5-6,9-13H2,(H,22,27)(H,23,28)/t15-/m0/s1
InChIKeyJCYSSAZPROHCAW-HNNXBMFYSA-N
MW446.53 g/mol
LogP1.46
Rot. Bonds5

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

N-[2-(cyclopentylcarbamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 25485147) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[2-(cyclopentylcarbamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclopentylcarbamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID25485147
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC NameN-[2-(cyclopentylcarbamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(Nc1ccccc1C(=O)NC1CCCC1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C21H26N4O5S/c26-19-10-9-18(24-25(19)15-11-12-31(29,30)13-15)21(28)23-17-8-4-3-7-16(17)20(27)22-14-5-1-2-6-14/h3-4,7-8,14-15H,1-2,5-6,9-13H2,(H,22,27)(H,23,28)/t15-/m0/s1
InChIKeyJCYSSAZPROHCAW-HNNXBMFYSA-N
XLogP1.46
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(1,1-dioxothiolan-3-yl)-6-oxo-N-(2-piperidin-1-yl-3-pyridinyl)-4,5-dihydropyridazine-3-carboxamide
CID 55983638
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(2-propoxyphenyl)-4,5-dihydropyridazine-3-carboxamide
CID 17416602
N-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 42906742
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25479676
N-(5-chloro-2-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25439081
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-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17420346
1-(1,1-dioxothiolan-3-yl)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 46565636
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide
CID 53369622

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopentylcarbamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-[2-(cyclopentylcarbamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 25485147) is N-[2-(cyclopentylcarbamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclopentylcarbamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-[2-(cyclopentylcarbamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is O=C(Nc1ccccc1C(=O)NC1CCCC1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1.
What is the InChIKey of N-[2-(cyclopentylcarbamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is JCYSSAZPROHCAW-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c26-19-10-9-18(24-25(19)15-11-12-31(29,30)13-15)21(28)23-17-8-4-3-7-16(17)20(27)22-14-5-1-2-6-14/h3-4,7-8,14-15H,1-2,5-6,9-13H2,(H,22,27)(H,23,28)/t15-/m0/s1.
What are the key properties of N-[2-(cyclopentylcarbamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
N-[2-(cyclopentylcarbamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopentylcarbamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 25485147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).