3-ethyl-5-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole

C14H18N8S — CID 71991034

IUPAC3-ethyl-5-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(c3ncnc4nc[nH]c34)CC2)n1
InChIInChI=1S/C14H18N8S/c1-2-10-19-14(23-20-10)22-5-3-4-21(6-7-22)13-11-12(16-8-15-11)17-9-18-13/h8-9H,2-7H2,1H3,(H,15,16,17,18)
InChIKeyQSTGJJNFMKVVCA-UHFFFAOYSA-N
MW330.42 g/mol
LogP1.48
Rot. Bonds3

About 3-ethyl-5-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole

3-ethyl-5-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole (PubChem CID 71991034) has the molecular formula C14H18N8S and a molecular weight of 330.42 g/mol. Its IUPAC name is 3-ethyl-5-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-ethyl-5-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
PubChem CID71991034
Molecular FormulaC14H18N8S
Molecular Weight330.42 g/mol
Exact Mass330.14
IUPAC Name3-ethyl-5-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(c3ncnc4nc[nH]c34)CC2)n1
InChIInChI=1S/C14H18N8S/c1-2-10-19-14(23-20-10)22-5-3-4-21(6-7-22)13-11-12(16-8-15-11)17-9-18-13/h8-9H,2-7H2,1H3,(H,15,16,17,18)
InChIKeyQSTGJJNFMKVVCA-UHFFFAOYSA-N
XLogP1.48
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-ethyl-5-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole (CID 71991034) is 3-ethyl-5-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-ethyl-5-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-ethyl-5-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole is CCc1nsc(N2CCCN(c3ncnc4nc[nH]c34)CC2)n1.
What is the InChIKey of 3-ethyl-5-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The InChIKey is QSTGJJNFMKVVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N8S/c1-2-10-19-14(23-20-10)22-5-3-4-21(6-7-22)13-11-12(16-8-15-11)17-9-18-13/h8-9H,2-7H2,1H3,(H,15,16,17,18).
What are the key properties of 3-ethyl-5-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
3-ethyl-5-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole has a molecular weight of 330.42 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 71991034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).