(1R,6S,8R)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide

C18H24N6O3S — CID 169412761

IUPAC(1R,6S,8R)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide
SMILESNc1nc(CCNC(=O)[C@@H]2C[C@H]3CCN(C(=O)C4=NNC(=O)CC4)C[C@H]32)cs1
InChIInChI=1S/C18H24N6O3S/c19-18-21-11(9-28-18)3-5-20-16(26)12-7-10-4-6-24(8-13(10)12)17(27)14-1-2-15(25)23-22-14/h9-10,12-13H,1-8H2,(H2,19,21)(H,20,26)(H,23,25)/t10-,12-,13-/m1/s1
InChIKeyZKUHULDNDGLPFB-RAIGVLPGSA-N
MW404.50 g/mol
LogP0.13
Rot. Bonds5

About (1R,6S,8R)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide

(1R,6S,8R)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide (PubChem CID 169412761) has the molecular formula C18H24N6O3S and a molecular weight of 404.50 g/mol. Its IUPAC name is (1R,6S,8R)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide.

Molecular Properties

Compound Name(1R,6S,8R)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide
PubChem CID169412761
Molecular FormulaC18H24N6O3S
Molecular Weight404.50 g/mol
Exact Mass404.16
IUPAC Name(1R,6S,8R)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide
SMILESNc1nc(CCNC(=O)[C@@H]2C[C@H]3CCN(C(=O)C4=NNC(=O)CC4)C[C@H]32)cs1
InChIInChI=1S/C18H24N6O3S/c19-18-21-11(9-28-18)3-5-20-16(26)12-7-10-4-6-24(8-13(10)12)17(27)14-1-2-15(25)23-22-14/h9-10,12-13H,1-8H2,(H2,19,21)(H,20,26)(H,23,25)/t10-,12-,13-/m1/s1
InChIKeyZKUHULDNDGLPFB-RAIGVLPGSA-N
XLogP0.13
TPSA129.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,6S,8R)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide with MolForge

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Related Compounds

N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-cyclopentyl-6-oxopiperidine-3-carboxamide
CID 45231821
(1R,6S,8R)-3-(4-chloro-1-methylpyrazole-3-carbonyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-azabicyclo[4.2.0]octane-8-carboxamide
CID 169420030
3-[4-(hydroxymethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 43582931
(3S)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 97208382
1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide
CID 43397906
N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]adamantane-1-carboxamide
CID 110717869
3-[3-(4-methoxyanilino)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 45172660
2-(2-amino-1,3-thiazol-4-yl)-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide
CID 106026146
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]oxolane-2-carboxamide
CID 91765036
3-(3-hydroxyazetidine-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
CID 63106781
2-(2-amino-1,3-thiazol-4-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 106047488
3-[(3R)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 42195446

Frequently Asked Questions

What is the IUPAC name of (1R,6S,8R)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide?
The IUPAC name of (1R,6S,8R)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide (CID 169412761) is (1R,6S,8R)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide.
What is the SMILES notation for (1R,6S,8R)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide?
The canonical SMILES for (1R,6S,8R)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide is Nc1nc(CCNC(=O)[C@@H]2C[C@H]3CCN(C(=O)C4=NNC(=O)CC4)C[C@H]32)cs1.
What is the InChIKey of (1R,6S,8R)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide?
The InChIKey is ZKUHULDNDGLPFB-RAIGVLPGSA-N. The full InChI is InChI=1S/C18H24N6O3S/c19-18-21-11(9-28-18)3-5-20-16(26)12-7-10-4-6-24(8-13(10)12)17(27)14-1-2-15(25)23-22-14/h9-10,12-13H,1-8H2,(H2,19,21)(H,20,26)(H,23,25)/t10-,12-,13-/m1/s1.
What are the key properties of (1R,6S,8R)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide?
(1R,6S,8R)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8R)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide is sourced from PubChem (CID 169412761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).