4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one

C16H17N5O2S2 — CID 42897190

IUPAC4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
SMILESC=CCNc1nnc(SC(C)C(=O)N2CC(=O)Nc3ccccc32)s1
InChIInChI=1S/C16H17N5O2S2/c1-3-8-17-15-19-20-16(25-15)24-10(2)14(23)21-9-13(22)18-11-6-4-5-7-12(11)21/h3-7,10H,1,8-9H2,2H3,(H,17,19)(H,18,22)
InChIKeyHMHLAOYUUOXYFZ-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.60
Rot. Bonds6

About 4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one

4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 42897190) has the molecular formula C16H17N5O2S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
PubChem CID42897190
Molecular FormulaC16H17N5O2S2
Molecular Weight375.48 g/mol
Exact Mass375.08
IUPAC Name4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
SMILESC=CCNc1nnc(SC(C)C(=O)N2CC(=O)Nc3ccccc32)s1
InChIInChI=1S/C16H17N5O2S2/c1-3-8-17-15-19-20-16(25-15)24-10(2)14(23)21-9-13(22)18-11-6-4-5-7-12(11)21/h3-7,10H,1,8-9H2,2H3,(H,17,19)(H,18,22)
InChIKeyHMHLAOYUUOXYFZ-UHFFFAOYSA-N
XLogP2.60
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 17448087
4-[(2S)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 9292596
1-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 18091953
4-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 40917838
2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42897337
(2R)-1-(4-benzylpiperidin-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 8574021
(2S)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7797762
1-morpholin-4-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 16517808
4-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 112797656
(2R)-1-(4-methylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7797648
N'-[(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide
CID 8956974
4-[(2S)-2-(2,6-dichlorophenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 8621573

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one (CID 42897190) is 4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one is C=CCNc1nnc(SC(C)C(=O)N2CC(=O)Nc3ccccc32)s1.
What is the InChIKey of 4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is HMHLAOYUUOXYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S2/c1-3-8-17-15-19-20-16(25-15)24-10(2)14(23)21-9-13(22)18-11-6-4-5-7-12(11)21/h3-7,10H,1,8-9H2,2H3,(H,17,19)(H,18,22).
What are the key properties of 4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 375.48 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 42897190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).