N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-(4-methoxyphenyl)acetamide

C21H19N7O3S — CID 11091600

IUPACN-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2nc3nn(C)c(SC)c3c3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C21H19N7O3S/c1-27-20(32-3)16-18(25-27)24-21(22-15(29)11-12-6-8-13(30-2)9-7-12)28-19(16)23-17(26-28)14-5-4-10-31-14/h4-10H,11H2,1-3H3,(H,22,24,25,29)
InChIKeyBUPXLNFYXPSBGC-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.18
Rot. Bonds6

About N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-(4-methoxyphenyl)acetamide

N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-(4-methoxyphenyl)acetamide (PubChem CID 11091600) has the molecular formula C21H19N7O3S and a molecular weight of 449.50 g/mol. Its IUPAC name is N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-(4-methoxyphenyl)acetamide
PubChem CID11091600
Molecular FormulaC21H19N7O3S
Molecular Weight449.50 g/mol
Exact Mass449.13
IUPAC NameN-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2nc3nn(C)c(SC)c3c3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C21H19N7O3S/c1-27-20(32-3)16-18(25-27)24-21(22-15(29)11-12-6-8-13(30-2)9-7-12)28-19(16)23-17(26-28)14-5-4-10-31-14/h4-10H,11H2,1-3H3,(H,22,24,25,29)
InChIKeyBUPXLNFYXPSBGC-UHFFFAOYSA-N
XLogP3.18
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-(4-methoxyphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-(4-methoxyphenyl)acetamide (CID 11091600) is N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2nc3nn(C)c(SC)c3c3nc(-c4ccco4)nn23)cc1.
What is the InChIKey of N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is BUPXLNFYXPSBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O3S/c1-27-20(32-3)16-18(25-27)24-21(22-15(29)11-12-6-8-13(30-2)9-7-12)28-19(16)23-17(26-28)14-5-4-10-31-14/h4-10H,11H2,1-3H3,(H,22,24,25,29).
What are the key properties of N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-(4-methoxyphenyl)acetamide?
N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 449.50 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 11091600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).