5-[4-[6-(cyclopentylmethoxy)pyrazin-2-yl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole

C19H28N6OS — CID 133484906

IUPAC5-[4-[6-(cyclopentylmethoxy)pyrazin-2-yl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(c3cncc(OCC4CCCC4)n3)CC2)n1
InChIInChI=1S/C19H28N6OS/c1-2-16-21-19(27-23-16)25-9-5-8-24(10-11-25)17-12-20-13-18(22-17)26-14-15-6-3-4-7-15/h12-13,15H,2-11,14H2,1H3
InChIKeyLQXCLBVOFITEIR-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.18
Rot. Bonds6

About 5-[4-[6-(cyclopentylmethoxy)pyrazin-2-yl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole

5-[4-[6-(cyclopentylmethoxy)pyrazin-2-yl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole (PubChem CID 133484906) has the molecular formula C19H28N6OS and a molecular weight of 388.54 g/mol. Its IUPAC name is 5-[4-[6-(cyclopentylmethoxy)pyrazin-2-yl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-[6-(cyclopentylmethoxy)pyrazin-2-yl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole
PubChem CID133484906
Molecular FormulaC19H28N6OS
Molecular Weight388.54 g/mol
Exact Mass388.20
IUPAC Name5-[4-[6-(cyclopentylmethoxy)pyrazin-2-yl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(c3cncc(OCC4CCCC4)n3)CC2)n1
InChIInChI=1S/C19H28N6OS/c1-2-16-21-19(27-23-16)25-9-5-8-24(10-11-25)17-12-20-13-18(22-17)26-14-15-6-3-4-7-15/h12-13,15H,2-11,14H2,1H3
InChIKeyLQXCLBVOFITEIR-UHFFFAOYSA-N
XLogP3.18
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-(cyclopentylmethoxy)pyrazin-2-yl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole?
The IUPAC name of 5-[4-[6-(cyclopentylmethoxy)pyrazin-2-yl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole (CID 133484906) is 5-[4-[6-(cyclopentylmethoxy)pyrazin-2-yl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-[6-(cyclopentylmethoxy)pyrazin-2-yl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-[6-(cyclopentylmethoxy)pyrazin-2-yl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole is CCc1nsc(N2CCCN(c3cncc(OCC4CCCC4)n3)CC2)n1.
What is the InChIKey of 5-[4-[6-(cyclopentylmethoxy)pyrazin-2-yl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole?
The InChIKey is LQXCLBVOFITEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6OS/c1-2-16-21-19(27-23-16)25-9-5-8-24(10-11-25)17-12-20-13-18(22-17)26-14-15-6-3-4-7-15/h12-13,15H,2-11,14H2,1H3.
What are the key properties of 5-[4-[6-(cyclopentylmethoxy)pyrazin-2-yl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole?
5-[4-[6-(cyclopentylmethoxy)pyrazin-2-yl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole has a molecular weight of 388.54 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-(cyclopentylmethoxy)pyrazin-2-yl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole is sourced from PubChem (CID 133484906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).