N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide

C27H32N4OS — CID 121046287

IUPACN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCC(C)Sc1ccc(CC(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)cc1
InChIInChI=1S/C27H32N4OS/c1-20(2)33-24-13-7-21(8-14-24)19-27(32)28-23-11-9-22(10-12-23)25-15-16-26(30-29-25)31-17-5-3-4-6-18-31/h7-16,20H,3-6,17-19H2,1-2H3,(H,28,32)
InChIKeyYEVSMIGNLGNRFR-UHFFFAOYSA-N
MW460.65 g/mol
LogP6.21
Rot. Bonds7

About N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide

N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide (PubChem CID 121046287) has the molecular formula C27H32N4OS and a molecular weight of 460.65 g/mol. Its IUPAC name is N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
PubChem CID121046287
Molecular FormulaC27H32N4OS
Molecular Weight460.65 g/mol
Exact Mass460.23
IUPAC NameN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCC(C)Sc1ccc(CC(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)cc1
InChIInChI=1S/C27H32N4OS/c1-20(2)33-24-13-7-21(8-14-24)19-27(32)28-23-11-9-22(10-12-23)25-15-16-26(30-29-25)31-17-5-3-4-6-18-31/h7-16,20H,3-6,17-19H2,1-2H3,(H,28,32)
InChIKeyYEVSMIGNLGNRFR-UHFFFAOYSA-N
XLogP6.21
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.65
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]acetamide
CID 7593264
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-methylphenyl)acetamide
CID 43991392
2-(4-ethylphenoxy)-N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]acetamide
CID 43992634
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-naphthalen-1-ylacetamide
CID 43992248
1-(4-methylphenyl)-3-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992694
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(3,5-dimethoxyphenoxy)acetamide
CID 43992220
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-tert-butylphenoxy)acetamide
CID 43992204
1-phenyl-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992543
N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 8670425
N-(4-methylphenyl)-4-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide
CID 53098734
2-(2-chlorophenyl)-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]acetamide
CID 43992928
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-tert-butylbenzamide
CID 43992152

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The IUPAC name of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide (CID 121046287) is N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The canonical SMILES for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide is CC(C)Sc1ccc(CC(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)cc1.
What is the InChIKey of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The InChIKey is YEVSMIGNLGNRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4OS/c1-20(2)33-24-13-7-21(8-14-24)19-27(32)28-23-11-9-22(10-12-23)25-15-16-26(30-29-25)31-17-5-3-4-6-18-31/h7-16,20H,3-6,17-19H2,1-2H3,(H,28,32).
What are the key properties of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide has a molecular weight of 460.65 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide is sourced from PubChem (CID 121046287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).