N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-oxocinnolin-1-yl)acetamide

C22H23N3O3S — CID 86961728

IUPACN-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-oxocinnolin-1-yl)acetamide
SMILESO=C(Cn1ncc(=O)c2ccccc21)Nc1cccc(CSC2CCOCC2)c1
InChIInChI=1S/C22H23N3O3S/c26-21-13-23-25(20-7-2-1-6-19(20)21)14-22(27)24-17-5-3-4-16(12-17)15-29-18-8-10-28-11-9-18/h1-7,12-13,18H,8-11,14-15H2,(H,24,27)
InChIKeyKAIGZUIXPNHCMQ-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.45
Rot. Bonds6

About N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-oxocinnolin-1-yl)acetamide

N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-oxocinnolin-1-yl)acetamide (PubChem CID 86961728) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-oxocinnolin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-oxocinnolin-1-yl)acetamide
PubChem CID86961728
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-oxocinnolin-1-yl)acetamide
SMILESO=C(Cn1ncc(=O)c2ccccc21)Nc1cccc(CSC2CCOCC2)c1
InChIInChI=1S/C22H23N3O3S/c26-21-13-23-25(20-7-2-1-6-19(20)21)14-22(27)24-17-5-3-4-16(12-17)15-29-18-8-10-28-11-9-18/h1-7,12-13,18H,8-11,14-15H2,(H,24,27)
InChIKeyKAIGZUIXPNHCMQ-UHFFFAOYSA-N
XLogP3.45
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-cyclopropylbenzimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide
CID 86961713
2-(4-oxocinnolin-1-yl)-N-pyridin-4-ylacetamide
CID 39953740
N-methyl-3-[[2-(4-oxocinnolin-1-yl)acetyl]amino]benzamide
CID 134008602
2-amino-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
CID 119945597
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 86961723
3-(2-methylphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961556
ethyl 3-[[2-(4-oxocinnolin-1-yl)acetyl]amino]benzoate
CID 55415120
4-methyl-N-[3-[[[2-(4-oxocinnolin-1-yl)acetyl]amino]methyl]phenyl]benzamide
CID 52702471
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 86961784
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]furan-3-carboxamide
CID 71875712
2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide
CID 86961821
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 86961679

Frequently Asked Questions

What is the IUPAC name of N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-oxocinnolin-1-yl)acetamide?
The IUPAC name of N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-oxocinnolin-1-yl)acetamide (CID 86961728) is N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-oxocinnolin-1-yl)acetamide.
What is the SMILES notation for N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-oxocinnolin-1-yl)acetamide?
The canonical SMILES for N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-oxocinnolin-1-yl)acetamide is O=C(Cn1ncc(=O)c2ccccc21)Nc1cccc(CSC2CCOCC2)c1.
What is the InChIKey of N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-oxocinnolin-1-yl)acetamide?
The InChIKey is KAIGZUIXPNHCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c26-21-13-23-25(20-7-2-1-6-19(20)21)14-22(27)24-17-5-3-4-16(12-17)15-29-18-8-10-28-11-9-18/h1-7,12-13,18H,8-11,14-15H2,(H,24,27).
What are the key properties of N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-oxocinnolin-1-yl)acetamide?
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-oxocinnolin-1-yl)acetamide has a molecular weight of 409.51 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-oxocinnolin-1-yl)acetamide is sourced from PubChem (CID 86961728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).