2-(4-ethyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole

C12H22N4S — CID 71916774

IUPAC2-(4-ethyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole
SMILESCCCc1nnc(N2CCCN(CC)CC2)s1
InChIInChI=1S/C12H22N4S/c1-3-6-11-13-14-12(17-11)16-8-5-7-15(4-2)9-10-16/h3-10H2,1-2H3
InChIKeyGFLPSURBESVFEI-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.02
Rot. Bonds4

About 2-(4-ethyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole

2-(4-ethyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole (PubChem CID 71916774) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-(4-ethyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-ethyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole
PubChem CID71916774
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name2-(4-ethyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole
SMILESCCCc1nnc(N2CCCN(CC)CC2)s1
InChIInChI=1S/C12H22N4S/c1-3-6-11-13-14-12(17-11)16-8-5-7-15(4-2)9-10-16/h3-10H2,1-2H3
InChIKeyGFLPSURBESVFEI-UHFFFAOYSA-N
XLogP2.02
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole?
The IUPAC name of 2-(4-ethyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole (CID 71916774) is 2-(4-ethyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-ethyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-ethyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole is CCCc1nnc(N2CCCN(CC)CC2)s1.
What is the InChIKey of 2-(4-ethyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole?
The InChIKey is GFLPSURBESVFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-3-6-11-13-14-12(17-11)16-8-5-7-15(4-2)9-10-16/h3-10H2,1-2H3.
What are the key properties of 2-(4-ethyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole?
2-(4-ethyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole has a molecular weight of 254.40 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole is sourced from PubChem (CID 71916774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).