1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone

C23H25N7O3S — CID 3804350

IUPAC1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone
SMILESCc1noc(C)c1-c1nc(CN2CCCN(C(=O)CSc3cnc4ccccc4n3)CC2)no1
InChIInChI=1S/C23H25N7O3S/c1-15-22(16(2)32-27-15)23-26-19(28-33-23)13-29-8-5-9-30(11-10-29)21(31)14-34-20-12-24-17-6-3-4-7-18(17)25-20/h3-4,6-7,12H,5,8-11,13-14H2,1-2H3
InChIKeyUNDDJLLWFFRJGB-UHFFFAOYSA-N
MW479.57 g/mol
LogP3.11
Rot. Bonds6

About 1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone

1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone (PubChem CID 3804350) has the molecular formula C23H25N7O3S and a molecular weight of 479.57 g/mol. Its IUPAC name is 1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone
PubChem CID3804350
Molecular FormulaC23H25N7O3S
Molecular Weight479.57 g/mol
Exact Mass479.17
IUPAC Name1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone
SMILESCc1noc(C)c1-c1nc(CN2CCCN(C(=O)CSc3cnc4ccccc4n3)CC2)no1
InChIInChI=1S/C23H25N7O3S/c1-15-22(16(2)32-27-15)23-26-19(28-33-23)13-29-8-5-9-30(11-10-29)21(31)14-34-20-12-24-17-6-3-4-7-18(17)25-20/h3-4,6-7,12H,5,8-11,13-14H2,1-2H3
InChIKeyUNDDJLLWFFRJGB-UHFFFAOYSA-N
XLogP3.11
TPSA114.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone with MolForge

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Related Compounds

1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one
CID 74224354
1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-[(E)-2-phenylethenyl]sulfonylethanone
CID 74224146
1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone
CID 4996746
(4-fluorophenyl) 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carboxylate
CID 23798761
methyl 6-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate
CID 23940691
(2-chloro-3,4-dimethoxyphenyl)-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 3292870
[5-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 3759006
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 3824056
ethyl 6-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carbonyl]amino]hexanoate
CID 3699882
2-(2-chlorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 55718984
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone
CID 25491118
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 4665209

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone?
The IUPAC name of 1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone (CID 3804350) is 1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone?
The canonical SMILES for 1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone is Cc1noc(C)c1-c1nc(CN2CCCN(C(=O)CSc3cnc4ccccc4n3)CC2)no1.
What is the InChIKey of 1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone?
The InChIKey is UNDDJLLWFFRJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3S/c1-15-22(16(2)32-27-15)23-26-19(28-33-23)13-29-8-5-9-30(11-10-29)21(31)14-34-20-12-24-17-6-3-4-7-18(17)25-20/h3-4,6-7,12H,5,8-11,13-14H2,1-2H3.
What are the key properties of 1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone?
1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone has a molecular weight of 479.57 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone is sourced from PubChem (CID 3804350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).