N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide

C25H29N3O2S — CID 92678898

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide
SMILESCc1nn(CC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C25H29N3O2S/c1-14-23-22(19-5-3-4-6-20(19)31-23)24(30)28(27-14)13-21(29)26-15(2)25-10-16-7-17(11-25)9-18(8-16)12-25/h3-6,15-18H,7-13H2,1-2H3,(H,26,29)/t15-,16?,17?,18?,25?/m1/s1
InChIKeyNNHYKMIRMCYWNY-SIGOSDGXSA-N
MW435.59 g/mol
LogP4.64
Rot. Bonds4

About N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide

N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide (PubChem CID 92678898) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide
PubChem CID92678898
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide
SMILESCc1nn(CC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C25H29N3O2S/c1-14-23-22(19-5-3-4-6-20(19)31-23)24(30)28(27-14)13-21(29)26-15(2)25-10-16-7-17(11-25)9-18(8-16)12-25/h3-6,15-18H,7-13H2,1-2H3,(H,26,29)/t15-,16?,17?,18?,25?/m1/s1
InChIKeyNNHYKMIRMCYWNY-SIGOSDGXSA-N
XLogP4.64
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 92678971
(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-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 7984777
N-cycloheptyl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide
CID 22513943
N-[(1S)-1-(1-adamantyl)ethyl]-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354426
N-methyl-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 6623728
N-[(1R)-1-(1-adamantyl)ethyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
CID 92679023
N-(3-methylbutyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514279
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 22513961
N-butan-2-yl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 22514024
N-(1-adamantyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 46558629

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide (CID 92678898) is N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide is Cc1nn(CC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c(=O)c2c1sc1ccccc12.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide?
The InChIKey is NNHYKMIRMCYWNY-SIGOSDGXSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-14-23-22(19-5-3-4-6-20(19)31-23)24(30)28(27-14)13-21(29)26-15(2)25-10-16-7-17(11-25)9-18(8-16)12-25/h3-6,15-18H,7-13H2,1-2H3,(H,26,29)/t15-,16?,17?,18?,25?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide?
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide has a molecular weight of 435.59 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide is sourced from PubChem (CID 92678898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).