5-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole

C18H23N5O2S — CID 91835641

IUPAC5-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
SMILESCOCCc1noc(CN2CCCN(c3nc4ccccc4s3)CC2)n1
InChIInChI=1S/C18H23N5O2S/c1-24-12-7-16-20-17(25-21-16)13-22-8-4-9-23(11-10-22)18-19-14-5-2-3-6-15(14)26-18/h2-3,5-6H,4,7-13H2,1H3
InChIKeyCGZOBPSSAZCIKB-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.58
Rot. Bonds6

About 5-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole

5-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole (PubChem CID 91835641) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 5-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
PubChem CID91835641
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name5-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
SMILESCOCCc1noc(CN2CCCN(c3nc4ccccc4s3)CC2)n1
InChIInChI=1S/C18H23N5O2S/c1-24-12-7-16-20-17(25-21-16)13-22-8-4-9-23(11-10-22)18-19-14-5-2-3-6-15(14)26-18/h2-3,5-6H,4,7-13H2,1H3
InChIKeyCGZOBPSSAZCIKB-UHFFFAOYSA-N
XLogP2.58
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 134714056
2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole
CID 131932886
2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole
CID 133276233
2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62824679
3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 60869878
2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole
CID 167895373
[1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methanol
CID 111442495
2-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 155942124
5-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole
CID 133455374
[4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 138387850
2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
CID 63392325
methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate
CID 78982803

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole (CID 91835641) is 5-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole is COCCc1noc(CN2CCCN(c3nc4ccccc4s3)CC2)n1.
What is the InChIKey of 5-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole?
The InChIKey is CGZOBPSSAZCIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-24-12-7-16-20-17(25-21-16)13-22-8-4-9-23(11-10-22)18-19-14-5-2-3-6-15(14)26-18/h2-3,5-6H,4,7-13H2,1H3.
What are the key properties of 5-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole?
5-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole has a molecular weight of 373.48 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 91835641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).