3-cyclopropyl-5-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole

C14H20N6OS — CID 71870052

IUPAC3-cyclopropyl-5-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole
SMILESCCc1nsc(N2CCCN(c3nc(C4CC4)no3)CC2)n1
InChIInChI=1S/C14H20N6OS/c1-2-11-15-14(22-18-11)20-7-3-6-19(8-9-20)13-16-12(17-21-13)10-4-5-10/h10H,2-9H2,1H3
InChIKeyQNPHAGAOOGUNGS-UHFFFAOYSA-N
MW320.42 g/mol
LogP2.08
Rot. Bonds4

About 3-cyclopropyl-5-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole

3-cyclopropyl-5-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole (PubChem CID 71870052) has the molecular formula C14H20N6OS and a molecular weight of 320.42 g/mol. Its IUPAC name is 3-cyclopropyl-5-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole
PubChem CID71870052
Molecular FormulaC14H20N6OS
Molecular Weight320.42 g/mol
Exact Mass320.14
IUPAC Name3-cyclopropyl-5-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole
SMILESCCc1nsc(N2CCCN(c3nc(C4CC4)no3)CC2)n1
InChIInChI=1S/C14H20N6OS/c1-2-11-15-14(22-18-11)20-7-3-6-19(8-9-20)13-16-12(17-21-13)10-4-5-10/h10H,2-9H2,1H3
InChIKeyQNPHAGAOOGUNGS-UHFFFAOYSA-N
XLogP2.08
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-cyclopropyl-5-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole (CID 71870052) is 3-cyclopropyl-5-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-cyclopropyl-5-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclopropyl-5-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole is CCc1nsc(N2CCCN(c3nc(C4CC4)no3)CC2)n1.
What is the InChIKey of 3-cyclopropyl-5-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole?
The InChIKey is QNPHAGAOOGUNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6OS/c1-2-11-15-14(22-18-11)20-7-3-6-19(8-9-20)13-16-12(17-21-13)10-4-5-10/h10H,2-9H2,1H3.
What are the key properties of 3-cyclopropyl-5-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole?
3-cyclopropyl-5-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole has a molecular weight of 320.42 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 71870052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).