5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole

C17H22N6O2S — CID 3816572

IUPAC5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1noc(C)c1-c1nc(CN2CCCN(Cc3nccs3)CC2)no1
InChIInChI=1S/C17H22N6O2S/c1-12-16(13(2)24-20-12)17-19-14(21-25-17)10-22-5-3-6-23(8-7-22)11-15-18-4-9-26-15/h4,9H,3,5-8,10-11H2,1-2H3
InChIKeyRSXTVTRYPUSLMX-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.51
Rot. Bonds5

About 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole

5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 3816572) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID3816572
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1noc(C)c1-c1nc(CN2CCCN(Cc3nccs3)CC2)no1
InChIInChI=1S/C17H22N6O2S/c1-12-16(13(2)24-20-12)17-19-14(21-25-17)10-22-5-3-6-23(8-7-22)11-15-18-4-9-26-15/h4,9H,3,5-8,10-11H2,1-2H3
InChIKeyRSXTVTRYPUSLMX-UHFFFAOYSA-N
XLogP2.51
TPSA84.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (CID 3816572) is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is Cc1noc(C)c1-c1nc(CN2CCCN(Cc3nccs3)CC2)no1.
What is the InChIKey of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is RSXTVTRYPUSLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S/c1-12-16(13(2)24-20-12)17-19-14(21-25-17)10-22-5-3-6-23(8-7-22)11-15-18-4-9-26-15/h4,9H,3,5-8,10-11H2,1-2H3.
What are the key properties of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 374.47 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 3816572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).