N-(4-tert-butyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

C16H22N4O4S2 — CID 40952846

IUPACN-(4-tert-butyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCC(C)(C)c1csc(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)n1
InChIInChI=1S/C16H22N4O4S2/c1-16(2,3)12-8-25-15(17-12)18-14(22)11-4-5-13(21)20(19-11)10-6-7-26(23,24)9-10/h8,10H,4-7,9H2,1-3H3,(H,17,18,22)/t10-/m1/s1
InChIKeyKBOROLJTQFCIOB-SNVBAGLBSA-N
MW398.51 g/mol
LogP1.54
Rot. Bonds3

About N-(4-tert-butyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

N-(4-tert-butyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 40952846) has the molecular formula C16H22N4O4S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-(4-tert-butyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID40952846
Molecular FormulaC16H22N4O4S2
Molecular Weight398.51 g/mol
Exact Mass398.11
IUPAC NameN-(4-tert-butyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCC(C)(C)c1csc(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)n1
InChIInChI=1S/C16H22N4O4S2/c1-16(2,3)12-8-25-15(17-12)18-14(22)11-4-5-13(21)20(19-11)10-6-7-26(23,24)9-10/h8,10H,4-7,9H2,1-3H3,(H,17,18,22)/t10-/m1/s1
InChIKeyKBOROLJTQFCIOB-SNVBAGLBSA-N
XLogP1.54
TPSA108.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17442505
ethyl 2-[2-[[1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 56762328
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 42997118
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 93224613
N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17490128
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 42907329
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-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 42997421
N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 97161791
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-(dimethylsulfamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 42997131

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 40952846) is N-(4-tert-butyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-(4-tert-butyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-(4-tert-butyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is CC(C)(C)c1csc(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)n1.
What is the InChIKey of N-(4-tert-butyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is KBOROLJTQFCIOB-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H22N4O4S2/c1-16(2,3)12-8-25-15(17-12)18-14(22)11-4-5-13(21)20(19-11)10-6-7-26(23,24)9-10/h8,10H,4-7,9H2,1-3H3,(H,17,18,22)/t10-/m1/s1.
What are the key properties of N-(4-tert-butyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
N-(4-tert-butyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 40952846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).