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

C13H18N6OS — CID 71870943

IUPAC3-cyclopropyl-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole
SMILESCc1nsc(N2CCCN(c3nc(C4CC4)no3)CC2)n1
InChIInChI=1S/C13H18N6OS/c1-9-14-13(21-17-9)19-6-2-5-18(7-8-19)12-15-11(16-20-12)10-3-4-10/h10H,2-8H2,1H3
InChIKeyJFGXPPHRUOOMCA-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.82
Rot. Bonds3

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

3-cyclopropyl-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole (PubChem CID 71870943) has the molecular formula C13H18N6OS and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-cyclopropyl-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole
PubChem CID71870943
Molecular FormulaC13H18N6OS
Molecular Weight306.39 g/mol
Exact Mass306.13
IUPAC Name3-cyclopropyl-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole
SMILESCc1nsc(N2CCCN(c3nc(C4CC4)no3)CC2)n1
InChIInChI=1S/C13H18N6OS/c1-9-14-13(21-17-9)19-6-2-5-18(7-8-19)12-15-11(16-20-12)10-3-4-10/h10H,2-8H2,1H3
InChIKeyJFGXPPHRUOOMCA-UHFFFAOYSA-N
XLogP1.82
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.82
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-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-cyclopropyl-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole (CID 71870943) is 3-cyclopropyl-5-[4-(3-methyl-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-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclopropyl-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole is Cc1nsc(N2CCCN(c3nc(C4CC4)no3)CC2)n1.
What is the InChIKey of 3-cyclopropyl-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole?
The InChIKey is JFGXPPHRUOOMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6OS/c1-9-14-13(21-17-9)19-6-2-5-18(7-8-19)12-15-11(16-20-12)10-3-4-10/h10H,2-8H2,1H3.
What are the key properties of 3-cyclopropyl-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole?
3-cyclopropyl-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole has a molecular weight of 306.39 g/mol, XLogP of 1.82, 3 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-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 71870943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).