(2R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide

C23H29N3O2S — CID 92678953

IUPAC(2R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
SMILESCC[C@H](C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C23H29N3O2S/c1-5-18(22(27)24-17-11-8-9-13(2)14(17)3)26-23(28)20-16-10-6-7-12-19(16)29-21(20)15(4)25-26/h6-7,10,12-14,17-18H,5,8-9,11H2,1-4H3,(H,24,27)/t13-,14+,17-,18-/m1/s1
InChIKeyQKMFEKBBZUMLMQ-LTCOOKNTSA-N
MW411.57 g/mol
LogP4.81
Rot. Bonds4

About (2R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide

(2R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide (PubChem CID 92678953) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is (2R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide.

Molecular Properties

Compound Name(2R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
PubChem CID92678953
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name(2R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
SMILESCC[C@H](C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C23H29N3O2S/c1-5-18(22(27)24-17-11-8-9-13(2)14(17)3)26-23(28)20-16-10-6-7-12-19(16)29-21(20)15(4)25-26/h6-7,10,12-14,17-18H,5,8-9,11H2,1-4H3,(H,24,27)/t13-,14+,17-,18-/m1/s1
InChIKeyQKMFEKBBZUMLMQ-LTCOOKNTSA-N
XLogP4.81
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide with MolForge

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Related Compounds

N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 92678966
N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514212
(2S)-N-[2-(2-chlorophenyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 92668394
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide
CID 22514201
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(4-phenylbutan-2-yl)butanamide
CID 22514179
(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 92678948
N-(3-chlorophenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514128
(2S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 98469782
(2S)-N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 92678926
(2S)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 92678927
3-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 7041520
3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2399947

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The IUPAC name of (2R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide (CID 92678953) is (2R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide.
What is the SMILES notation for (2R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The canonical SMILES for (2R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide is CC[C@H](C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C)n1nc(C)c2sc3ccccc3c2c1=O.
What is the InChIKey of (2R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The InChIKey is QKMFEKBBZUMLMQ-LTCOOKNTSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-5-18(22(27)24-17-11-8-9-13(2)14(17)3)26-23(28)20-16-10-6-7-12-19(16)29-21(20)15(4)25-26/h6-7,10,12-14,17-18H,5,8-9,11H2,1-4H3,(H,24,27)/t13-,14+,17-,18-/m1/s1.
What are the key properties of (2R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
(2R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide has a molecular weight of 411.57 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide is sourced from PubChem (CID 92678953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).