8-(1-butyltriazol-4-yl)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide

C18H28N4O4 — CID 162395812

IUPAC8-(1-butyltriazol-4-yl)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide
SMILESCCCCn1cc(CCCCCC(=O)CC(=O)N[C@H]2CCOC2=O)nn1
InChIInChI=1S/C18H28N4O4/c1-2-3-10-22-13-14(20-21-22)7-5-4-6-8-15(23)12-17(24)19-16-9-11-26-18(16)25/h13,16H,2-12H2,1H3,(H,19,24)/t16-/m0/s1
InChIKeyIDJKGXRSNMDKCP-INIZCTEOSA-N
MW364.45 g/mol
LogP1.57
Rot. Bonds12

About 8-(1-butyltriazol-4-yl)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide

8-(1-butyltriazol-4-yl)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide (PubChem CID 162395812) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is 8-(1-butyltriazol-4-yl)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide.

Molecular Properties

Compound Name8-(1-butyltriazol-4-yl)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide
PubChem CID162395812
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Name8-(1-butyltriazol-4-yl)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide
SMILESCCCCn1cc(CCCCCC(=O)CC(=O)N[C@H]2CCOC2=O)nn1
InChIInChI=1S/C18H28N4O4/c1-2-3-10-22-13-14(20-21-22)7-5-4-6-8-15(23)12-17(24)19-16-9-11-26-18(16)25/h13,16H,2-12H2,1H3,(H,19,24)/t16-/m0/s1
InChIKeyIDJKGXRSNMDKCP-INIZCTEOSA-N
XLogP1.57
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(1-butyltriazol-4-yl)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide?
The IUPAC name of 8-(1-butyltriazol-4-yl)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide (CID 162395812) is 8-(1-butyltriazol-4-yl)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide.
What is the SMILES notation for 8-(1-butyltriazol-4-yl)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide?
The canonical SMILES for 8-(1-butyltriazol-4-yl)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide is CCCCn1cc(CCCCCC(=O)CC(=O)N[C@H]2CCOC2=O)nn1.
What is the InChIKey of 8-(1-butyltriazol-4-yl)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide?
The InChIKey is IDJKGXRSNMDKCP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-2-3-10-22-13-14(20-21-22)7-5-4-6-8-15(23)12-17(24)19-16-9-11-26-18(16)25/h13,16H,2-12H2,1H3,(H,19,24)/t16-/m0/s1.
What are the key properties of 8-(1-butyltriazol-4-yl)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide?
8-(1-butyltriazol-4-yl)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide has a molecular weight of 364.45 g/mol, XLogP of 1.57, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-butyltriazol-4-yl)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide is sourced from PubChem (CID 162395812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).