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

C13H18N6S2 — CID 71861526

IUPAC3-cyclopropyl-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESCc1nsc(N2CCCN(c3nc(C4CC4)ns3)CC2)n1
InChIInChI=1S/C13H18N6S2/c1-9-14-12(20-16-9)18-5-2-6-19(8-7-18)13-15-11(17-21-13)10-3-4-10/h10H,2-8H2,1H3
InChIKeyZXOXRGSCDQQGTQ-UHFFFAOYSA-N
MW322.46 g/mol
LogP2.29
Rot. Bonds3

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

3-cyclopropyl-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole (PubChem CID 71861526) has the molecular formula C13H18N6S2 and a molecular weight of 322.46 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-thiadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
PubChem CID71861526
Molecular FormulaC13H18N6S2
Molecular Weight322.46 g/mol
Exact Mass322.10
IUPAC Name3-cyclopropyl-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESCc1nsc(N2CCCN(c3nc(C4CC4)ns3)CC2)n1
InChIInChI=1S/C13H18N6S2/c1-9-14-12(20-16-9)18-5-2-6-19(8-7-18)13-15-11(17-21-13)10-3-4-10/h10H,2-8H2,1H3
InChIKeyZXOXRGSCDQQGTQ-UHFFFAOYSA-N
XLogP2.29
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-Cyclopropyl-5-(4-methyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
CID 71924245
3-[4-(3-Cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 65270233
2-[4-(3-Cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine
CID 65270444
4-[4-(3-Cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine
CID 65270653
4-[4-(3-Propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine
CID 65270706
2-Methyl-3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 65270806
3-[4-(3-Cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine
CID 65270859
3-Cyclopropyl-5-(1,4-diazepan-1-yl)-1,2,4-thiadiazole
CID 65273418
3-Cyclopropyl-5-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole
CID 71870052
3-Cyclopropyl-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole
CID 71870943
3-Cyclopropyl-5-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole
CID 71924186
3-Cyclopropyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole
CID 71924188

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-thiadiazole?
The IUPAC name of 3-cyclopropyl-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole (CID 71861526) is 3-cyclopropyl-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole.
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-thiadiazole?
The canonical SMILES for 3-cyclopropyl-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole is Cc1nsc(N2CCCN(c3nc(C4CC4)ns3)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-thiadiazole?
The InChIKey is ZXOXRGSCDQQGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6S2/c1-9-14-12(20-16-9)18-5-2-6-19(8-7-18)13-15-11(17-21-13)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-thiadiazole?
3-cyclopropyl-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole has a molecular weight of 322.46 g/mol, XLogP of 2.29, 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-thiadiazole is sourced from PubChem (CID 71861526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).