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

C26H31N3O2S — CID 92678927

IUPAC(2S)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
SMILESCc1nn([C@@H](C)C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C26H31N3O2S/c1-14-23-22(20-6-4-5-7-21(20)32-23)25(31)29(28-14)15(2)24(30)27-16(3)26-11-17-8-18(12-26)10-19(9-17)13-26/h4-7,15-19H,8-13H2,1-3H3,(H,27,30)/t15-,16-,17?,18?,19?,26?/m0/s1
InChIKeyKNDYPFYMFFVROU-KRVBTEMGSA-N
MW449.62 g/mol
LogP5.20
Rot. Bonds4

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

(2S)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide (PubChem CID 92678927) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
PubChem CID92678927
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name(2S)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
SMILESCc1nn([C@@H](C)C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C26H31N3O2S/c1-14-23-22(20-6-4-5-7-21(20)32-23)25(31)29(28-14)15(2)24(30)27-16(3)26-11-17-8-18(12-26)10-19(9-17)13-26/h4-7,15-19H,8-13H2,1-3H3,(H,27,30)/t15-,16-,17?,18?,19?,26?/m0/s1
InChIKeyKNDYPFYMFFVROU-KRVBTEMGSA-N
XLogP5.20
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide (CID 92678927) is (2S)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide is Cc1nn([C@@H](C)C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c(=O)c2c1sc1ccccc12.
What is the InChIKey of (2S)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide?
The InChIKey is KNDYPFYMFFVROU-KRVBTEMGSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-14-23-22(20-6-4-5-7-21(20)32-23)25(31)29(28-14)15(2)24(30)27-16(3)26-11-17-8-18(12-26)10-19(9-17)13-26/h4-7,15-19H,8-13H2,1-3H3,(H,27,30)/t15-,16-,17?,18?,19?,26?/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide?
(2S)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide has a molecular weight of 449.62 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide is sourced from PubChem (CID 92678927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).