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

C11H20N4S — CID 71848201

IUPAC2-(4-methyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole
SMILESCCCc1nnc(N2CCCN(C)CC2)s1
InChIInChI=1S/C11H20N4S/c1-3-5-10-12-13-11(16-10)15-7-4-6-14(2)8-9-15/h3-9H2,1-2H3
InChIKeyRIHVMMSTBNWCNG-UHFFFAOYSA-N
MW240.38 g/mol
LogP1.63
Rot. Bonds3

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

2-(4-methyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole (PubChem CID 71848201) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole
PubChem CID71848201
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole
SMILESCCCc1nnc(N2CCCN(C)CC2)s1
InChIInChI=1S/C11H20N4S/c1-3-5-10-12-13-11(16-10)15-7-4-6-14(2)8-9-15/h3-9H2,1-2H3
InChIKeyRIHVMMSTBNWCNG-UHFFFAOYSA-N
XLogP1.63
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole (CID 71848201) is 2-(4-methyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole is CCCc1nnc(N2CCCN(C)CC2)s1.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole?
The InChIKey is RIHVMMSTBNWCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-3-5-10-12-13-11(16-10)15-7-4-6-14(2)8-9-15/h3-9H2,1-2H3.
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole?
2-(4-methyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole has a molecular weight of 240.38 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)-5-propyl-1,3,4-thiadiazole is sourced from PubChem (CID 71848201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).