4-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)butyl 1,2-thiazole-4-carboxylate

C20H28N4O4S — CID 166654248

IUPAC4-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)butyl 1,2-thiazole-4-carboxylate
SMILESCCc1nn(CCCCOC(=O)c2cnsc2)c2c1C(=O)NCCCOCCC2
InChIInChI=1S/C20H28N4O4S/c1-2-16-18-17(7-5-10-27-11-6-8-21-19(18)25)24(23-16)9-3-4-12-28-20(26)15-13-22-29-14-15/h13-14H,2-12H2,1H3,(H,21,25)
InChIKeyJIPXQPUNCZQQLL-UHFFFAOYSA-N
MW420.54 g/mol
LogP2.62
Rot. Bonds7

About 4-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)butyl 1,2-thiazole-4-carboxylate

4-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)butyl 1,2-thiazole-4-carboxylate (PubChem CID 166654248) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 4-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)butyl 1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name4-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)butyl 1,2-thiazole-4-carboxylate
PubChem CID166654248
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name4-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)butyl 1,2-thiazole-4-carboxylate
SMILESCCc1nn(CCCCOC(=O)c2cnsc2)c2c1C(=O)NCCCOCCC2
InChIInChI=1S/C20H28N4O4S/c1-2-16-18-17(7-5-10-27-11-6-8-21-19(18)25)24(23-16)9-3-4-12-28-20(26)15-13-22-29-14-15/h13-14H,2-12H2,1H3,(H,21,25)
InChIKeyJIPXQPUNCZQQLL-UHFFFAOYSA-N
XLogP2.62
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)butyl 1,2-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)butyl 1,2-thiazole-4-carboxylate?
The IUPAC name of 4-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)butyl 1,2-thiazole-4-carboxylate (CID 166654248) is 4-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)butyl 1,2-thiazole-4-carboxylate.
What is the SMILES notation for 4-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)butyl 1,2-thiazole-4-carboxylate?
The canonical SMILES for 4-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)butyl 1,2-thiazole-4-carboxylate is CCc1nn(CCCCOC(=O)c2cnsc2)c2c1C(=O)NCCCOCCC2.
What is the InChIKey of 4-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)butyl 1,2-thiazole-4-carboxylate?
The InChIKey is JIPXQPUNCZQQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-2-16-18-17(7-5-10-27-11-6-8-21-19(18)25)24(23-16)9-3-4-12-28-20(26)15-13-22-29-14-15/h13-14H,2-12H2,1H3,(H,21,25).
What are the key properties of 4-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)butyl 1,2-thiazole-4-carboxylate?
4-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)butyl 1,2-thiazole-4-carboxylate has a molecular weight of 420.54 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)butyl 1,2-thiazole-4-carboxylate is sourced from PubChem (CID 166654248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).