N-[[(1R,5S)-8-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide

C18H22N6O2S — CID 138048559

IUPACN-[[(1R,5S)-8-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESO=C(NCC1C[C@H]2CC[C@@H](C1)N2c1nc(C2CC2)ns1)c1ccc(=O)[nH]n1
InChIInChI=1S/C18H22N6O2S/c25-15-6-5-14(21-22-15)17(26)19-9-10-7-12-3-4-13(8-10)24(12)18-20-16(23-27-18)11-1-2-11/h5-6,10-13H,1-4,7-9H2,(H,19,26)(H,22,25)/t10?,12-,13+
InChIKeyFBHZNOPHMMKZAD-VGPLMAKISA-N
MW386.48 g/mol
LogP1.68
Rot. Bonds5

About N-[[(1R,5S)-8-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide

N-[[(1R,5S)-8-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 138048559) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[[(1R,5S)-8-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[[(1R,5S)-8-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID138048559
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC NameN-[[(1R,5S)-8-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESO=C(NCC1C[C@H]2CC[C@@H](C1)N2c1nc(C2CC2)ns1)c1ccc(=O)[nH]n1
InChIInChI=1S/C18H22N6O2S/c25-15-6-5-14(21-22-15)17(26)19-9-10-7-12-3-4-13(8-10)24(12)18-20-16(23-27-18)11-1-2-11/h5-6,10-13H,1-4,7-9H2,(H,19,26)(H,22,25)/t10?,12-,13+
InChIKeyFBHZNOPHMMKZAD-VGPLMAKISA-N
XLogP1.68
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(1R,5S)-8-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,5S)-8-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-[[(1R,5S)-8-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide (CID 138048559) is N-[[(1R,5S)-8-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-[[(1R,5S)-8-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-[[(1R,5S)-8-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide is O=C(NCC1C[C@H]2CC[C@@H](C1)N2c1nc(C2CC2)ns1)c1ccc(=O)[nH]n1.
What is the InChIKey of N-[[(1R,5S)-8-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is FBHZNOPHMMKZAD-VGPLMAKISA-N. The full InChI is InChI=1S/C18H22N6O2S/c25-15-6-5-14(21-22-15)17(26)19-9-10-7-12-3-4-13(8-10)24(12)18-20-16(23-27-18)11-1-2-11/h5-6,10-13H,1-4,7-9H2,(H,19,26)(H,22,25)/t10?,12-,13+.
What are the key properties of N-[[(1R,5S)-8-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide?
N-[[(1R,5S)-8-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 386.48 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,5S)-8-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 138048559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).