N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

C21H26N4O5S — CID 43061802

IUPACN-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCC(NC(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C21H26N4O5S/c1-13(14-4-6-16(7-5-14)23-20(27)15-2-3-15)22-21(28)18-8-9-19(26)25(24-18)17-10-11-31(29,30)12-17/h4-7,13,15,17H,2-3,8-12H2,1H3,(H,22,28)(H,23,27)
InChIKeyCJKZYPGBKAOTPS-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.38
Rot. Bonds6

About N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 43061802) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID43061802
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC NameN-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCC(NC(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C21H26N4O5S/c1-13(14-4-6-16(7-5-14)23-20(27)15-2-3-15)22-21(28)18-8-9-19(26)25(24-18)17-10-11-31(29,30)12-17/h4-7,13,15,17H,2-3,8-12H2,1H3,(H,22,28)(H,23,27)
InChIKeyCJKZYPGBKAOTPS-UHFFFAOYSA-N
XLogP1.38
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 43061802) is N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is CC(NC(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is CJKZYPGBKAOTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-13(14-4-6-16(7-5-14)23-20(27)15-2-3-15)22-21(28)18-8-9-19(26)25(24-18)17-10-11-31(29,30)12-17/h4-7,13,15,17H,2-3,8-12H2,1H3,(H,22,28)(H,23,27).
What are the key properties of N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 43061802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).