2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)-N-(furan-2-ylmethyl)acetamide

C21H20N4O4S — CID 663383

IUPAC2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)-N-(furan-2-ylmethyl)acetamide
SMILESCC1(C)Cc2nc3sc4c(=O)n(CC(=O)NCc5ccco5)cnc4c3cc2CO1
InChIInChI=1S/C21H20N4O4S/c1-21(2)7-15-12(10-29-21)6-14-17-18(30-19(14)24-15)20(27)25(11-23-17)9-16(26)22-8-13-4-3-5-28-13/h3-6,11H,7-10H2,1-2H3,(H,22,26)
InChIKeyVAXQCCHSGBHNED-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.77
Rot. Bonds4

About 2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)-N-(furan-2-ylmethyl)acetamide

2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)-N-(furan-2-ylmethyl)acetamide (PubChem CID 663383) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)-N-(furan-2-ylmethyl)acetamide
PubChem CID663383
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)-N-(furan-2-ylmethyl)acetamide
SMILESCC1(C)Cc2nc3sc4c(=O)n(CC(=O)NCc5ccco5)cnc4c3cc2CO1
InChIInChI=1S/C21H20N4O4S/c1-21(2)7-15-12(10-29-21)6-14-17-18(30-19(14)24-15)20(27)25(11-23-17)9-16(26)22-8-13-4-3-5-28-13/h3-6,11H,7-10H2,1-2H3,(H,22,26)
InChIKeyVAXQCCHSGBHNED-UHFFFAOYSA-N
XLogP2.77
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)-N-(furan-2-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)-N-(furan-2-ylmethyl)acetamide (CID 663383) is 2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)-N-(furan-2-ylmethyl)acetamide is CC1(C)Cc2nc3sc4c(=O)n(CC(=O)NCc5ccco5)cnc4c3cc2CO1.
What is the InChIKey of 2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)-N-(furan-2-ylmethyl)acetamide?
The InChIKey is VAXQCCHSGBHNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-21(2)7-15-12(10-29-21)6-14-17-18(30-19(14)24-15)20(27)25(11-23-17)9-16(26)22-8-13-4-3-5-28-13/h3-6,11H,7-10H2,1-2H3,(H,22,26).
What are the key properties of 2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)-N-(furan-2-ylmethyl)acetamide?
2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)-N-(furan-2-ylmethyl)acetamide has a molecular weight of 424.48 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 663383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).