4-ethyl-N-[2-(2-oxoazepan-1-yl)ethyl]thiadiazole-5-carboxamide

C13H20N4O2S — CID 39513900

IUPAC4-ethyl-N-[2-(2-oxoazepan-1-yl)ethyl]thiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NCCN1CCCCCC1=O
InChIInChI=1S/C13H20N4O2S/c1-2-10-12(20-16-15-10)13(19)14-7-9-17-8-5-3-4-6-11(17)18/h2-9H2,1H3,(H,14,19)
InChIKeyPTRXPKOKLXXTBL-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.23
Rot. Bonds5

About 4-ethyl-N-[2-(2-oxoazepan-1-yl)ethyl]thiadiazole-5-carboxamide

4-ethyl-N-[2-(2-oxoazepan-1-yl)ethyl]thiadiazole-5-carboxamide (PubChem CID 39513900) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-ethyl-N-[2-(2-oxoazepan-1-yl)ethyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[2-(2-oxoazepan-1-yl)ethyl]thiadiazole-5-carboxamide
PubChem CID39513900
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name4-ethyl-N-[2-(2-oxoazepan-1-yl)ethyl]thiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NCCN1CCCCCC1=O
InChIInChI=1S/C13H20N4O2S/c1-2-10-12(20-16-15-10)13(19)14-7-9-17-8-5-3-4-6-11(17)18/h2-9H2,1H3,(H,14,19)
InChIKeyPTRXPKOKLXXTBL-UHFFFAOYSA-N
XLogP1.23
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[2-(2-oxoazepan-1-yl)ethyl]thiadiazole-5-carboxamide?
The IUPAC name of 4-ethyl-N-[2-(2-oxoazepan-1-yl)ethyl]thiadiazole-5-carboxamide (CID 39513900) is 4-ethyl-N-[2-(2-oxoazepan-1-yl)ethyl]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-ethyl-N-[2-(2-oxoazepan-1-yl)ethyl]thiadiazole-5-carboxamide?
The canonical SMILES for 4-ethyl-N-[2-(2-oxoazepan-1-yl)ethyl]thiadiazole-5-carboxamide is CCc1nnsc1C(=O)NCCN1CCCCCC1=O.
What is the InChIKey of 4-ethyl-N-[2-(2-oxoazepan-1-yl)ethyl]thiadiazole-5-carboxamide?
The InChIKey is PTRXPKOKLXXTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-2-10-12(20-16-15-10)13(19)14-7-9-17-8-5-3-4-6-11(17)18/h2-9H2,1H3,(H,14,19).
What are the key properties of 4-ethyl-N-[2-(2-oxoazepan-1-yl)ethyl]thiadiazole-5-carboxamide?
4-ethyl-N-[2-(2-oxoazepan-1-yl)ethyl]thiadiazole-5-carboxamide has a molecular weight of 296.40 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[2-(2-oxoazepan-1-yl)ethyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 39513900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).