N-[(5-methylfuran-2-yl)methyl]-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide

C19H20N4O3S — CID 16670885

IUPACN-[(5-methylfuran-2-yl)methyl]-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
SMILESCCCc1nn(CC(=O)NCc2ccc(C)o2)c(=O)c2cc3ccsc3n12
InChIInChI=1S/C19H20N4O3S/c1-3-4-16-21-22(11-17(24)20-10-14-6-5-12(2)26-14)18(25)15-9-13-7-8-27-19(13)23(15)16/h5-9H,3-4,10-11H2,1-2H3,(H,20,24)
InChIKeyLUXAWHLUVZVFFW-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.88
Rot. Bonds6

About N-[(5-methylfuran-2-yl)methyl]-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide

N-[(5-methylfuran-2-yl)methyl]-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide (PubChem CID 16670885) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
PubChem CID16670885
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
SMILESCCCc1nn(CC(=O)NCc2ccc(C)o2)c(=O)c2cc3ccsc3n12
InChIInChI=1S/C19H20N4O3S/c1-3-4-16-21-22(11-17(24)20-10-14-6-5-12(2)26-14)18(25)15-9-13-7-8-27-19(13)23(15)16/h5-9H,3-4,10-11H2,1-2H3,(H,20,24)
InChIKeyLUXAWHLUVZVFFW-UHFFFAOYSA-N
XLogP2.88
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide (CID 16670885) is N-[(5-methylfuran-2-yl)methyl]-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide is CCCc1nn(CC(=O)NCc2ccc(C)o2)c(=O)c2cc3ccsc3n12.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide?
The InChIKey is LUXAWHLUVZVFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-3-4-16-21-22(11-17(24)20-10-14-6-5-12(2)26-14)18(25)15-9-13-7-8-27-19(13)23(15)16/h5-9H,3-4,10-11H2,1-2H3,(H,20,24).
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide?
N-[(5-methylfuran-2-yl)methyl]-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide has a molecular weight of 384.46 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide is sourced from PubChem (CID 16670885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).