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

C24H32N4O2S — CID 98469782

IUPAC(2S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
SMILESCC[C@H]1CCCCN1CCCNC(=O)[C@H](C)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C24H32N4O2S/c1-4-18-10-7-8-14-27(18)15-9-13-25-23(29)17(3)28-24(30)21-19-11-5-6-12-20(19)31-22(21)16(2)26-28/h5-6,11-12,17-18H,4,7-10,13-15H2,1-3H3,(H,25,29)/t17-,18-/m0/s1
InChIKeyYVKDZHZNDVCQAL-ROUUACIJSA-N
MW440.61 g/mol
LogP4.25
Rot. Bonds7

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

(2S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide (PubChem CID 98469782) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is (2S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
PubChem CID98469782
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Name(2S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
SMILESCC[C@H]1CCCCN1CCCNC(=O)[C@H](C)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C24H32N4O2S/c1-4-18-10-7-8-14-27(18)15-9-13-25-23(29)17(3)28-24(30)21-19-11-5-6-12-20(19)31-22(21)16(2)26-28/h5-6,11-12,17-18H,4,7-10,13-15H2,1-3H3,(H,25,29)/t17-,18-/m0/s1
InChIKeyYVKDZHZNDVCQAL-ROUUACIJSA-N
XLogP4.25
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(azepan-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 22514077
N-butan-2-yl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 22514024
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 22514052
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide
CID 22514201
(2S)-N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 92678926
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(4-phenylbutan-2-yl)butanamide
CID 22514179
N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-methylpropanamide
CID 99866850
(2S)-N-[2-(2-chlorophenyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 92668394
N-[3-(2-ethylpiperidin-1-yl)propyl]-4-methylfuro[3,2-c]quinoline-2-carboxamide
CID 20868563
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 22513961
3-(3,5-dimethoxyphenyl)-N-[3-(2-ethylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
CID 20970836
N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 20970821

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide?
The IUPAC name of (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) is (2S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide.
What is the SMILES notation for (2S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide?
The canonical SMILES for (2S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide is CC[C@H]1CCCCN1CCCNC(=O)[C@H](C)n1nc(C)c2sc3ccccc3c2c1=O.
What is the InChIKey of (2S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide?
The InChIKey is YVKDZHZNDVCQAL-ROUUACIJSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-4-18-10-7-8-14-27(18)15-9-13-25-23(29)17(3)28-24(30)21-19-11-5-6-12-20(19)31-22(21)16(2)26-28/h5-6,11-12,17-18H,4,7-10,13-15H2,1-3H3,(H,25,29)/t17-,18-/m0/s1.
What are the key properties of (2S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide?
(2S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide has a molecular weight of 440.61 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide is sourced from PubChem (CID 98469782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).