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

C27H33N3O2S — CID 92678971

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
SMILESCc1nn(CCCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C27H33N3O2S/c1-16-25-24(21-6-3-4-7-22(21)33-25)26(32)30(29-16)9-5-8-23(31)28-17(2)27-13-18-10-19(14-27)12-20(11-18)15-27/h3-4,6-7,17-20H,5,8-15H2,1-2H3,(H,28,31)/t17-,18?,19?,20?,27?/m0/s1
InChIKeyICOWPGVBZHZICW-AWYKWWOESA-N
MW463.65 g/mol
LogP5.42
Rot. Bonds6

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

N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide (PubChem CID 92678971) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
PubChem CID92678971
Molecular FormulaC27H33N3O2S
Molecular Weight463.65 g/mol
Exact Mass463.23
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
SMILESCc1nn(CCCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C27H33N3O2S/c1-16-25-24(21-6-3-4-7-22(21)33-25)26(32)30(29-16)9-5-8-23(31)28-17(2)27-13-18-10-19(14-27)12-20(11-18)15-27/h3-4,6-7,17-20H,5,8-15H2,1-2H3,(H,28,31)/t17-,18?,19?,20?,27?/m0/s1
InChIKeyICOWPGVBZHZICW-AWYKWWOESA-N
XLogP5.42
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.65
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide
CID 92678898
N-methyl-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 6623728
(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
N-(3-methylbutyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514279
N-[(1R)-1-(1-adamantyl)ethyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
CID 92679023
4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-phenylpropyl)butanamide
CID 22514290
N-(3-methoxypropyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514299
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 92678966
ethyl 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoate
CID 20887980
4-methyl-2-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-[1]benzothiolo[2,3-d]pyridazin-1-one
CID 22514228
N-[1-(1-adamantyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 4810854

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide (CID 92678971) is N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide is Cc1nn(CCCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c(=O)c2c1sc1ccccc12.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The InChIKey is ICOWPGVBZHZICW-AWYKWWOESA-N. The full InChI is InChI=1S/C27H33N3O2S/c1-16-25-24(21-6-3-4-7-22(21)33-25)26(32)30(29-16)9-5-8-23(31)28-17(2)27-13-18-10-19(14-27)12-20(11-18)15-27/h3-4,6-7,17-20H,5,8-15H2,1-2H3,(H,28,31)/t17-,18?,19?,20?,27?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide has a molecular weight of 463.65 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide is sourced from PubChem (CID 92678971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).