N-[2-(cyclohexanecarbonylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

C18H28N4O5S — CID 55806099

IUPACN-[2-(cyclohexanecarbonylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(NCCNC(=O)C1CCCCC1)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C18H28N4O5S/c23-16-7-6-15(21-22(16)14-8-11-28(26,27)12-14)18(25)20-10-9-19-17(24)13-4-2-1-3-5-13/h13-14H,1-12H2,(H,19,24)(H,20,25)
InChIKeyPLFMJZQNBWZAKB-UHFFFAOYSA-N
MW412.51 g/mol
LogP-0.04
Rot. Bonds6

About N-[2-(cyclohexanecarbonylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

N-[2-(cyclohexanecarbonylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 55806099) has the molecular formula C18H28N4O5S and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[2-(cyclohexanecarbonylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexanecarbonylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID55806099
Molecular FormulaC18H28N4O5S
Molecular Weight412.51 g/mol
Exact Mass412.18
IUPAC NameN-[2-(cyclohexanecarbonylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(NCCNC(=O)C1CCCCC1)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C18H28N4O5S/c23-16-7-6-15(21-22(16)14-8-11-28(26,27)12-14)18(25)20-10-9-19-17(24)13-4-2-1-3-5-13/h13-14H,1-12H2,(H,19,24)(H,20,25)
InChIKeyPLFMJZQNBWZAKB-UHFFFAOYSA-N
XLogP-0.04
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexanecarbonylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexanecarbonylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 55806099) is N-[2-(cyclohexanecarbonylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexanecarbonylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexanecarbonylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is O=C(NCCNC(=O)C1CCCCC1)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1.
What is the InChIKey of N-[2-(cyclohexanecarbonylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is PLFMJZQNBWZAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O5S/c23-16-7-6-15(21-22(16)14-8-11-28(26,27)12-14)18(25)20-10-9-19-17(24)13-4-2-1-3-5-13/h13-14H,1-12H2,(H,19,24)(H,20,25).
What are the key properties of N-[2-(cyclohexanecarbonylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 412.51 g/mol, XLogP of -0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexanecarbonylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 55806099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).