5-(dithiolan-3-yl)-N-(4-oxo-3H-quinazolin-6-yl)pentanamide

C16H19N3O2S2 — CID 135639539

IUPAC5-(dithiolan-3-yl)-N-(4-oxo-3H-quinazolin-6-yl)pentanamide
SMILESO=C(CCCCC1CCSS1)Nc1ccc2nc[nH]c(=O)c2c1
InChIInChI=1S/C16H19N3O2S2/c20-15(4-2-1-3-12-7-8-22-23-12)19-11-5-6-14-13(9-11)16(21)18-10-17-14/h5-6,9-10,12H,1-4,7-8H2,(H,19,20)(H,17,18,21)
InChIKeyUMXAFDFDTMSYAV-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.58
Rot. Bonds6

About 5-(dithiolan-3-yl)-N-(4-oxo-3H-quinazolin-6-yl)pentanamide

5-(dithiolan-3-yl)-N-(4-oxo-3H-quinazolin-6-yl)pentanamide (PubChem CID 135639539) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-N-(4-oxo-3H-quinazolin-6-yl)pentanamide.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-N-(4-oxo-3H-quinazolin-6-yl)pentanamide
PubChem CID135639539
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Name5-(dithiolan-3-yl)-N-(4-oxo-3H-quinazolin-6-yl)pentanamide
SMILESO=C(CCCCC1CCSS1)Nc1ccc2nc[nH]c(=O)c2c1
InChIInChI=1S/C16H19N3O2S2/c20-15(4-2-1-3-12-7-8-22-23-12)19-11-5-6-14-13(9-11)16(21)18-10-17-14/h5-6,9-10,12H,1-4,7-8H2,(H,19,20)(H,17,18,21)
InChIKeyUMXAFDFDTMSYAV-UHFFFAOYSA-N
XLogP3.58
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide
CID 55847390
5-[(3R)-dithiolan-3-yl]-N-[2-[(2S)-oxolan-2-yl]-3H-benzimidazol-5-yl]pentanamide
CID 96544781
N-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide
CID 60517095
5-[(3R)-dithiolan-3-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 97045630
5-[(3R)-dithiolan-3-yl]-N-[3-(2H-tetrazol-5-yl)phenyl]pentanamide
CID 95908828
N-(3-acetamido-4-fluorophenyl)-5-(dithiolan-3-yl)pentanamide
CID 55546012
5-(dithiolan-3-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]pentanamide
CID 24648854
3-(2,5-dimethylpyrrol-1-yl)-N-(4-oxo-3H-quinazolin-6-yl)propanamide
CID 135637599
2-[(2S)-oxolan-2-yl]-N-(4-oxo-3H-quinazolin-6-yl)acetamide
CID 136827778
5-[(3R)-dithiolan-3-yl]-N-(1H-1,2,4-triazol-5-yl)pentanamide
CID 30864279
N-[2-(4-bromoanilino)-2-oxoethyl]-5-(dithiolan-3-yl)pentanamide
CID 55959922
5-(dithiolan-3-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide
CID 24646698

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-N-(4-oxo-3H-quinazolin-6-yl)pentanamide?
The IUPAC name of 5-(dithiolan-3-yl)-N-(4-oxo-3H-quinazolin-6-yl)pentanamide (CID 135639539) is 5-(dithiolan-3-yl)-N-(4-oxo-3H-quinazolin-6-yl)pentanamide.
What is the SMILES notation for 5-(dithiolan-3-yl)-N-(4-oxo-3H-quinazolin-6-yl)pentanamide?
The canonical SMILES for 5-(dithiolan-3-yl)-N-(4-oxo-3H-quinazolin-6-yl)pentanamide is O=C(CCCCC1CCSS1)Nc1ccc2nc[nH]c(=O)c2c1.
What is the InChIKey of 5-(dithiolan-3-yl)-N-(4-oxo-3H-quinazolin-6-yl)pentanamide?
The InChIKey is UMXAFDFDTMSYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c20-15(4-2-1-3-12-7-8-22-23-12)19-11-5-6-14-13(9-11)16(21)18-10-17-14/h5-6,9-10,12H,1-4,7-8H2,(H,19,20)(H,17,18,21).
What are the key properties of 5-(dithiolan-3-yl)-N-(4-oxo-3H-quinazolin-6-yl)pentanamide?
5-(dithiolan-3-yl)-N-(4-oxo-3H-quinazolin-6-yl)pentanamide has a molecular weight of 349.48 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-N-(4-oxo-3H-quinazolin-6-yl)pentanamide is sourced from PubChem (CID 135639539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).