N-(3-acetylphenyl)-2-(1H-perimidin-2-ylsulfanyl)acetamide

C21H17N3O2S — CID 7681139

IUPACN-(3-acetylphenyl)-2-(1H-perimidin-2-ylsulfanyl)acetamide
SMILESCC(=O)c1cccc(NC(=O)CSC2=Nc3cccc4cccc(c34)N2)c1
InChIInChI=1S/C21H17N3O2S/c1-13(25)15-7-2-8-16(11-15)22-19(26)12-27-21-23-17-9-3-5-14-6-4-10-18(24-21)20(14)17/h2-11H,12H2,1H3,(H,22,26)(H,23,24)
InChIKeyKCNQTTFGPAWAMO-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.83
Rot. Bonds4

About N-(3-acetylphenyl)-2-(1H-perimidin-2-ylsulfanyl)acetamide

N-(3-acetylphenyl)-2-(1H-perimidin-2-ylsulfanyl)acetamide (PubChem CID 7681139) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-(1H-perimidin-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-(1H-perimidin-2-ylsulfanyl)acetamide
PubChem CID7681139
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC NameN-(3-acetylphenyl)-2-(1H-perimidin-2-ylsulfanyl)acetamide
SMILESCC(=O)c1cccc(NC(=O)CSC2=Nc3cccc4cccc(c34)N2)c1
InChIInChI=1S/C21H17N3O2S/c1-13(25)15-7-2-8-16(11-15)22-19(26)12-27-21-23-17-9-3-5-14-6-4-10-18(24-21)20(14)17/h2-11H,12H2,1H3,(H,22,26)(H,23,24)
InChIKeyKCNQTTFGPAWAMO-UHFFFAOYSA-N
XLogP4.83
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-2-(1H-perimidin-2-ylsulfanyl)acetamide
CID 7681164
N-(5-methyl-1,2-oxazol-3-yl)-2-(1H-perimidin-2-ylsulfanyl)acetamide
CID 7549526
N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-(1H-perimidin-2-ylsulfanyl)acetamide
CID 7549614
methyl 4-[[[2-(1H-perimidin-2-ylsulfanyl)acetyl]amino]methyl]benzoate
CID 7549452
N-(3-acetylphenyl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53088848
N-(3-acetylphenyl)-2-[(11R)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]acetamide
CID 7457927
N-(3-acetylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135538320
N-(3-acetylphenyl)-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylacetamide
CID 9422642
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 17497756
N-(3-acetylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide
CID 9209621
1-(1H-perimidin-2-yl)ethanone
CID 70502631
4-[[(2S)-2-(1H-perimidin-2-ylsulfanyl)propanoyl]amino]benzamide
CID 7549589

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-(1H-perimidin-2-ylsulfanyl)acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-(1H-perimidin-2-ylsulfanyl)acetamide (CID 7681139) is N-(3-acetylphenyl)-2-(1H-perimidin-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-(1H-perimidin-2-ylsulfanyl)acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-(1H-perimidin-2-ylsulfanyl)acetamide is CC(=O)c1cccc(NC(=O)CSC2=Nc3cccc4cccc(c34)N2)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-(1H-perimidin-2-ylsulfanyl)acetamide?
The InChIKey is KCNQTTFGPAWAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-13(25)15-7-2-8-16(11-15)22-19(26)12-27-21-23-17-9-3-5-14-6-4-10-18(24-21)20(14)17/h2-11H,12H2,1H3,(H,22,26)(H,23,24).
What are the key properties of N-(3-acetylphenyl)-2-(1H-perimidin-2-ylsulfanyl)acetamide?
N-(3-acetylphenyl)-2-(1H-perimidin-2-ylsulfanyl)acetamide has a molecular weight of 375.45 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-(1H-perimidin-2-ylsulfanyl)acetamide is sourced from PubChem (CID 7681139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).