N-(1,4-dimethylcyclohexyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

C17H27N3O4S — CID 52515053

IUPACN-(1,4-dimethylcyclohexyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCC1CCC(C)(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1
InChIInChI=1S/C17H27N3O4S/c1-12-5-8-17(2,9-6-12)18-16(22)14-3-4-15(21)20(19-14)13-7-10-25(23,24)11-13/h12-13H,3-11H2,1-2H3,(H,18,22)/t12?,13-,17?/m1/s1
InChIKeyQWVJHZJFNSOQMO-UIORMTCPSA-N
MW369.49 g/mol
LogP1.24
Rot. Bonds3

About N-(1,4-dimethylcyclohexyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

N-(1,4-dimethylcyclohexyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 52515053) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-(1,4-dimethylcyclohexyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1,4-dimethylcyclohexyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID52515053
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC NameN-(1,4-dimethylcyclohexyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCC1CCC(C)(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1
InChIInChI=1S/C17H27N3O4S/c1-12-5-8-17(2,9-6-12)18-16(22)14-3-4-15(21)20(19-14)13-7-10-25(23,24)11-13/h12-13H,3-11H2,1-2H3,(H,18,22)/t12?,13-,17?/m1/s1
InChIKeyQWVJHZJFNSOQMO-UIORMTCPSA-N
XLogP1.24
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dimethylcyclohexyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-(1,4-dimethylcyclohexyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 52515053) is N-(1,4-dimethylcyclohexyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-(1,4-dimethylcyclohexyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-(1,4-dimethylcyclohexyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is CC1CCC(C)(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1.
What is the InChIKey of N-(1,4-dimethylcyclohexyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is QWVJHZJFNSOQMO-UIORMTCPSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-12-5-8-17(2,9-6-12)18-16(22)14-3-4-15(21)20(19-14)13-7-10-25(23,24)11-13/h12-13H,3-11H2,1-2H3,(H,18,22)/t12?,13-,17?/m1/s1.
What are the key properties of N-(1,4-dimethylcyclohexyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
N-(1,4-dimethylcyclohexyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 369.49 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dimethylcyclohexyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 52515053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).