N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide

C15H15N5O2S2 — CID 19164774

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
SMILESCCSc1nnc(NC(=O)CCc2nc3ccccc3[nH]c2=O)s1
InChIInChI=1S/C15H15N5O2S2/c1-2-23-15-20-19-14(24-15)18-12(21)8-7-11-13(22)17-10-6-4-3-5-9(10)16-11/h3-6H,2,7-8H2,1H3,(H,17,22)(H,18,19,21)
InChIKeyVKKDOAARRCARMD-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.46
Rot. Bonds6

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide (PubChem CID 19164774) has the molecular formula C15H15N5O2S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
PubChem CID19164774
Molecular FormulaC15H15N5O2S2
Molecular Weight361.45 g/mol
Exact Mass361.07
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
SMILESCCSc1nnc(NC(=O)CCc2nc3ccccc3[nH]c2=O)s1
InChIInChI=1S/C15H15N5O2S2/c1-2-23-15-20-19-14(24-15)18-12(21)8-7-11-13(22)17-10-6-4-3-5-9(10)16-11/h3-6H,2,7-8H2,1H3,(H,17,22)(H,18,19,21)
InChIKeyVKKDOAARRCARMD-UHFFFAOYSA-N
XLogP2.46
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 108733038
2-(4-methoxyphenyl)-N-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 46390491
N-(2-ethylphenyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164668
N-(2,6-dimethylphenyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164666
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164773
3-(3-oxo-4H-quinoxalin-2-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide
CID 108742100
N-(4-ethoxyphenyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164677
N-(cyanomethyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 82299514
N-[5-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 46390517
N-[2,6-di(propan-2-yl)phenyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164657
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 2641026
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 19229294

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide (CID 19164774) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide is CCSc1nnc(NC(=O)CCc2nc3ccccc3[nH]c2=O)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide?
The InChIKey is VKKDOAARRCARMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S2/c1-2-23-15-20-19-14(24-15)18-12(21)8-7-11-13(22)17-10-6-4-3-5-9(10)16-11/h3-6H,2,7-8H2,1H3,(H,17,22)(H,18,19,21).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide has a molecular weight of 361.45 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide is sourced from PubChem (CID 19164774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).