2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide

C21H20N4O3S2 — CID 1258413

IUPAC2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCC1(C)Cc2nc3sc4c(SCC(=O)NCc5ccco5)ncnc4c3cc2CO1
InChIInChI=1S/C21H20N4O3S2/c1-21(2)7-15-12(9-28-21)6-14-17-18(30-19(14)25-15)20(24-11-23-17)29-10-16(26)22-8-13-4-3-5-27-13/h3-6,11H,7-10H2,1-2H3,(H,22,26)
InChIKeyJJYUYDOGIPUCJH-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.09
Rot. Bonds5

About 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 1258413) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID1258413
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Name2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCC1(C)Cc2nc3sc4c(SCC(=O)NCc5ccco5)ncnc4c3cc2CO1
InChIInChI=1S/C21H20N4O3S2/c1-21(2)7-15-12(9-28-21)6-14-17-18(30-19(14)25-15)20(24-11-23-17)29-10-16(26)22-8-13-4-3-5-27-13/h3-6,11H,7-10H2,1-2H3,(H,22,26)
InChIKeyJJYUYDOGIPUCJH-UHFFFAOYSA-N
XLogP4.09
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 1258413) is 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is CC1(C)Cc2nc3sc4c(SCC(=O)NCc5ccco5)ncnc4c3cc2CO1.
What is the InChIKey of 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is JJYUYDOGIPUCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-21(2)7-15-12(9-28-21)6-14-17-18(30-19(14)25-15)20(24-11-23-17)29-10-16(26)22-8-13-4-3-5-27-13/h3-6,11H,7-10H2,1-2H3,(H,22,26).
What are the key properties of 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 440.55 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 1258413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).