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

C19H26N4O4S — CID 155203732

IUPAC3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1,2-thiazole-4-carboxylate
SMILESCCc1nn(CCCOC(=O)c2cnsc2)c2c1C(=O)NCCCOCCC2
InChIInChI=1S/C19H26N4O4S/c1-2-15-17-16(6-3-9-26-10-4-7-20-18(17)24)23(22-15)8-5-11-27-19(25)14-12-21-28-13-14/h12-13H,2-11H2,1H3,(H,20,24)
InChIKeyHKFNEVLVWWUMME-UHFFFAOYSA-N
MW406.51 g/mol
LogP2.23
Rot. Bonds6

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

3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1,2-thiazole-4-carboxylate (PubChem CID 155203732) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1,2-thiazole-4-carboxylate
PubChem CID155203732
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1,2-thiazole-4-carboxylate
SMILESCCc1nn(CCCOC(=O)c2cnsc2)c2c1C(=O)NCCCOCCC2
InChIInChI=1S/C19H26N4O4S/c1-2-15-17-16(6-3-9-26-10-4-7-20-18(17)24)23(22-15)8-5-11-27-19(25)14-12-21-28-13-14/h12-13H,2-11H2,1H3,(H,20,24)
InChIKeyHKFNEVLVWWUMME-UHFFFAOYSA-N
XLogP2.23
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1,2-thiazole-4-carboxylate?
The IUPAC name of 3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1,2-thiazole-4-carboxylate (CID 155203732) is 3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1,2-thiazole-4-carboxylate.
What is the SMILES notation for 3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1,2-thiazole-4-carboxylate?
The canonical SMILES for 3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1,2-thiazole-4-carboxylate is CCc1nn(CCCOC(=O)c2cnsc2)c2c1C(=O)NCCCOCCC2.
What is the InChIKey of 3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1,2-thiazole-4-carboxylate?
The InChIKey is HKFNEVLVWWUMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-2-15-17-16(6-3-9-26-10-4-7-20-18(17)24)23(22-15)8-5-11-27-19(25)14-12-21-28-13-14/h12-13H,2-11H2,1H3,(H,20,24).
What are the key properties of 3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1,2-thiazole-4-carboxylate?
3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1,2-thiazole-4-carboxylate has a molecular weight of 406.51 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1,2-thiazole-4-carboxylate is sourced from PubChem (CID 155203732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).