3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 5-methyl-1,2-thiazole-4-carboxylate

C20H28N4O4S — CID 155203706

IUPAC3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 5-methyl-1,2-thiazole-4-carboxylate
SMILESCCc1nn(CCCOC(=O)c2cnsc2C)c2c1C(=O)NCCCOCCC2
InChIInChI=1S/C20H28N4O4S/c1-3-16-18-17(7-4-10-27-11-5-8-21-19(18)25)24(23-16)9-6-12-28-20(26)15-13-22-29-14(15)2/h13H,3-12H2,1-2H3,(H,21,25)
InChIKeyNILPNIHVPMTCAX-UHFFFAOYSA-N
MW420.54 g/mol
LogP2.54
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 5-methyl-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 5-methyl-1,2-thiazole-4-carboxylate (PubChem CID 155203706) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 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 5-methyl-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 5-methyl-1,2-thiazole-4-carboxylate
PubChem CID155203706
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 5-methyl-1,2-thiazole-4-carboxylate
SMILESCCc1nn(CCCOC(=O)c2cnsc2C)c2c1C(=O)NCCCOCCC2
InChIInChI=1S/C20H28N4O4S/c1-3-16-18-17(7-4-10-27-11-5-8-21-19(18)25)24(23-16)9-6-12-28-20(26)15-13-22-29-14(15)2/h13H,3-12H2,1-2H3,(H,21,25)
InChIKeyNILPNIHVPMTCAX-UHFFFAOYSA-N
XLogP2.54
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.54
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 5-methyl-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 5-methyl-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 5-methyl-1,2-thiazole-4-carboxylate (CID 155203706) is 3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 5-methyl-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 5-methyl-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 5-methyl-1,2-thiazole-4-carboxylate is CCc1nn(CCCOC(=O)c2cnsc2C)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 5-methyl-1,2-thiazole-4-carboxylate?
The InChIKey is NILPNIHVPMTCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-3-16-18-17(7-4-10-27-11-5-8-21-19(18)25)24(23-16)9-6-12-28-20(26)15-13-22-29-14(15)2/h13H,3-12H2,1-2H3,(H,21,25).
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 5-methyl-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 5-methyl-1,2-thiazole-4-carboxylate has a molecular weight of 420.54 g/mol, XLogP of 2.54, 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 5-methyl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 155203706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).