4-[[(2S)-2-(1H-perimidin-2-ylsulfanyl)propanoyl]amino]benzamide

C21H18N4O2S — CID 7549589

IUPAC4-[[(2S)-2-(1H-perimidin-2-ylsulfanyl)propanoyl]amino]benzamide
SMILESC[C@H](SC1=Nc2cccc3cccc(c23)N1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C21H18N4O2S/c1-12(20(27)23-15-10-8-14(9-11-15)19(22)26)28-21-24-16-6-2-4-13-5-3-7-17(25-21)18(13)16/h2-12H,1H3,(H2,22,26)(H,23,27)(H,24,25)/t12-/m0/s1
InChIKeyDQOKYOWOACAGAQ-LBPRGKRZSA-N
MW390.47 g/mol
LogP4.11
Rot. Bonds4

About 4-[[(2S)-2-(1H-perimidin-2-ylsulfanyl)propanoyl]amino]benzamide

4-[[(2S)-2-(1H-perimidin-2-ylsulfanyl)propanoyl]amino]benzamide (PubChem CID 7549589) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-[[(2S)-2-(1H-perimidin-2-ylsulfanyl)propanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2S)-2-(1H-perimidin-2-ylsulfanyl)propanoyl]amino]benzamide
PubChem CID7549589
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name4-[[(2S)-2-(1H-perimidin-2-ylsulfanyl)propanoyl]amino]benzamide
SMILESC[C@H](SC1=Nc2cccc3cccc(c23)N1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C21H18N4O2S/c1-12(20(27)23-15-10-8-14(9-11-15)19(22)26)28-21-24-16-6-2-4-13-5-3-7-17(25-21)18(13)16/h2-12H,1H3,(H2,22,26)(H,23,27)(H,24,25)/t12-/m0/s1
InChIKeyDQOKYOWOACAGAQ-LBPRGKRZSA-N
XLogP4.11
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.11
H-Bond Donors ≤ 53
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
4-[[(2R)-2-pyridin-2-ylsulfanylpropanoyl]amino]benzamide
CID 8813442
4-[[(2S)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]benzamide
CID 7999917
4-[2-(4-bromophenyl)sulfanylpropanoylamino]benzamide
CID 16554795
4-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]benzamide
CID 7785394
4-[[(2S)-2-(4-tert-butylphenyl)sulfanylpropanoyl]amino]benzamide
CID 7847449
4-[[(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 7857191
4-[[(2S)-2-(3,4-dimethylphenyl)sulfanylpropanoyl]amino]benzamide
CID 8633884
4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide
CID 40608634
4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide
CID 7795573
4-[[(2R)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 7352460
4-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoylamino]benzamide
CID 55532709

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(1H-perimidin-2-ylsulfanyl)propanoyl]amino]benzamide?
The IUPAC name of 4-[[(2S)-2-(1H-perimidin-2-ylsulfanyl)propanoyl]amino]benzamide (CID 7549589) is 4-[[(2S)-2-(1H-perimidin-2-ylsulfanyl)propanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2S)-2-(1H-perimidin-2-ylsulfanyl)propanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2S)-2-(1H-perimidin-2-ylsulfanyl)propanoyl]amino]benzamide is C[C@H](SC1=Nc2cccc3cccc(c23)N1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[(2S)-2-(1H-perimidin-2-ylsulfanyl)propanoyl]amino]benzamide?
The InChIKey is DQOKYOWOACAGAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-12(20(27)23-15-10-8-14(9-11-15)19(22)26)28-21-24-16-6-2-4-13-5-3-7-17(25-21)18(13)16/h2-12H,1H3,(H2,22,26)(H,23,27)(H,24,25)/t12-/m0/s1.
What are the key properties of 4-[[(2S)-2-(1H-perimidin-2-ylsulfanyl)propanoyl]amino]benzamide?
4-[[(2S)-2-(1H-perimidin-2-ylsulfanyl)propanoyl]amino]benzamide has a molecular weight of 390.47 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(1H-perimidin-2-ylsulfanyl)propanoyl]amino]benzamide is sourced from PubChem (CID 7549589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).