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

C23H30N4O2S — CID 22514077

IUPACN-[3-(azepan-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
SMILESCc1nn(C(C)C(=O)NCCCN2CCCCCC2)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C23H30N4O2S/c1-16-21-20(18-10-5-6-11-19(18)30-21)23(29)27(25-16)17(2)22(28)24-12-9-15-26-13-7-3-4-8-14-26/h5-6,10-11,17H,3-4,7-9,12-15H2,1-2H3,(H,24,28)
InChIKeyLTRGDWWSDGRXLW-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.86
Rot. Bonds6

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

N-[3-(azepan-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide (PubChem CID 22514077) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
PubChem CID22514077
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC NameN-[3-(azepan-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
SMILESCc1nn(C(C)C(=O)NCCCN2CCCCCC2)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C23H30N4O2S/c1-16-21-20(18-10-5-6-11-19(18)30-21)23(29)27(25-16)17(2)22(28)24-12-9-15-26-13-7-3-4-8-14-26/h5-6,10-11,17H,3-4,7-9,12-15H2,1-2H3,(H,24,28)
InChIKeyLTRGDWWSDGRXLW-UHFFFAOYSA-N
XLogP3.86
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide (CID 22514077) is N-[3-(azepan-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide is Cc1nn(C(C)C(=O)NCCCN2CCCCCC2)c(=O)c2c1sc1ccccc12.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide?
The InChIKey is LTRGDWWSDGRXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-16-21-20(18-10-5-6-11-19(18)30-21)23(29)27(25-16)17(2)22(28)24-12-9-15-26-13-7-3-4-8-14-26/h5-6,10-11,17H,3-4,7-9,12-15H2,1-2H3,(H,24,28).
What are the key properties of N-[3-(azepan-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide?
N-[3-(azepan-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide has a molecular weight of 426.59 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide is sourced from PubChem (CID 22514077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).