3-(2-oxoazepan-1-yl)-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]propanamide

C16H27N5O2 — CID 91779934

IUPAC3-(2-oxoazepan-1-yl)-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCCCn1ncnc1C(C)NC(=O)CCN1CCCCCC1=O
InChIInChI=1S/C16H27N5O2/c1-3-9-21-16(17-12-18-21)13(2)19-14(22)8-11-20-10-6-4-5-7-15(20)23/h12-13H,3-11H2,1-2H3,(H,19,22)
InChIKeyXJMHESHPDGCUEK-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.66
Rot. Bonds7

About 3-(2-oxoazepan-1-yl)-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]propanamide

3-(2-oxoazepan-1-yl)-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]propanamide (PubChem CID 91779934) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 3-(2-oxoazepan-1-yl)-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(2-oxoazepan-1-yl)-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]propanamide
PubChem CID91779934
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name3-(2-oxoazepan-1-yl)-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCCCn1ncnc1C(C)NC(=O)CCN1CCCCCC1=O
InChIInChI=1S/C16H27N5O2/c1-3-9-21-16(17-12-18-21)13(2)19-14(22)8-11-20-10-6-4-5-7-15(20)23/h12-13H,3-11H2,1-2H3,(H,19,22)
InChIKeyXJMHESHPDGCUEK-UHFFFAOYSA-N
XLogP1.66
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxoazepan-1-yl)-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]propanamide?
The IUPAC name of 3-(2-oxoazepan-1-yl)-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]propanamide (CID 91779934) is 3-(2-oxoazepan-1-yl)-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]propanamide.
What is the SMILES notation for 3-(2-oxoazepan-1-yl)-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]propanamide?
The canonical SMILES for 3-(2-oxoazepan-1-yl)-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]propanamide is CCCn1ncnc1C(C)NC(=O)CCN1CCCCCC1=O.
What is the InChIKey of 3-(2-oxoazepan-1-yl)-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]propanamide?
The InChIKey is XJMHESHPDGCUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-3-9-21-16(17-12-18-21)13(2)19-14(22)8-11-20-10-6-4-5-7-15(20)23/h12-13H,3-11H2,1-2H3,(H,19,22).
What are the key properties of 3-(2-oxoazepan-1-yl)-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]propanamide?
3-(2-oxoazepan-1-yl)-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]propanamide has a molecular weight of 321.43 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxoazepan-1-yl)-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]propanamide is sourced from PubChem (CID 91779934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).