2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanone

C17H27N5OS — CID 119895033

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanone
SMILESCc1nsc(N2CCCN(C(=O)CC3CC4CCC(C3)N4)CC2)n1
InChIInChI=1S/C17H27N5OS/c1-12-18-17(24-20-12)22-6-2-5-21(7-8-22)16(23)11-13-9-14-3-4-15(10-13)19-14/h13-15,19H,2-11H2,1H3
InChIKeyNIDIYVYFJISFOK-UHFFFAOYSA-N
MW349.50 g/mol
LogP1.81
Rot. Bonds3

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanone

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 119895033) has the molecular formula C17H27N5OS and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID119895033
Molecular FormulaC17H27N5OS
Molecular Weight349.50 g/mol
Exact Mass349.19
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanone
SMILESCc1nsc(N2CCCN(C(=O)CC3CC4CCC(C3)N4)CC2)n1
InChIInChI=1S/C17H27N5OS/c1-12-18-17(24-20-12)22-6-2-5-21(7-8-22)16(23)11-13-9-14-3-4-15(10-13)19-14/h13-15,19H,2-11H2,1H3
InChIKeyNIDIYVYFJISFOK-UHFFFAOYSA-N
XLogP1.81
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanone (CID 119895033) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanone is Cc1nsc(N2CCCN(C(=O)CC3CC4CCC(C3)N4)CC2)n1.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is NIDIYVYFJISFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5OS/c1-12-18-17(24-20-12)22-6-2-5-21(7-8-22)16(23)11-13-9-14-3-4-15(10-13)19-14/h13-15,19H,2-11H2,1H3.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanone?
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 349.50 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 119895033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).