4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,3-dihydroquinoxalin-2-one

C14H17N5OS — CID 80611120

IUPAC4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,3-dihydroquinoxalin-2-one
SMILESCCCNc1nnc(CN2CC(=O)Nc3ccccc32)s1
InChIInChI=1S/C14H17N5OS/c1-2-7-15-14-18-17-13(21-14)9-19-8-12(20)16-10-5-3-4-6-11(10)19/h3-6H,2,7-9H2,1H3,(H,15,18)(H,16,20)
InChIKeyXODUSVJTBSEBSB-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.32
Rot. Bonds5

About 4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,3-dihydroquinoxalin-2-one

4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 80611120) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is 4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,3-dihydroquinoxalin-2-one
PubChem CID80611120
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,3-dihydroquinoxalin-2-one
SMILESCCCNc1nnc(CN2CC(=O)Nc3ccccc32)s1
InChIInChI=1S/C14H17N5OS/c1-2-7-15-14-18-17-13(21-14)9-19-8-12(20)16-10-5-3-4-6-11(10)19/h3-6H,2,7-9H2,1H3,(H,15,18)(H,16,20)
InChIKeyXODUSVJTBSEBSB-UHFFFAOYSA-N
XLogP2.32
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,3-dihydroquinoxalin-2-one (CID 80611120) is 4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,3-dihydroquinoxalin-2-one is CCCNc1nnc(CN2CC(=O)Nc3ccccc32)s1.
What is the InChIKey of 4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is XODUSVJTBSEBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-2-7-15-14-18-17-13(21-14)9-19-8-12(20)16-10-5-3-4-6-11(10)19/h3-6H,2,7-9H2,1H3,(H,15,18)(H,16,20).
What are the key properties of 4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,3-dihydroquinoxalin-2-one?
4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 303.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 80611120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).