N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C17H21N5OS — CID 50980533

IUPACN-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCC(C)Cc1cc(CNc2ncnc3sc4c(c23)CCNC4)no1
InChIInChI=1S/C17H21N5OS/c1-10(2)5-12-6-11(22-23-12)7-19-16-15-13-3-4-18-8-14(13)24-17(15)21-9-20-16/h6,9-10,18H,3-5,7-8H2,1-2H3,(H,19,20,21)
InChIKeyXUIIRYGEHPYBRE-UHFFFAOYSA-N
MW343.46 g/mol
LogP3.14
Rot. Bonds5

About N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 50980533) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound NameN-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID50980533
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC NameN-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCC(C)Cc1cc(CNc2ncnc3sc4c(c23)CCNC4)no1
InChIInChI=1S/C17H21N5OS/c1-10(2)5-12-6-11(22-23-12)7-19-16-15-13-3-4-18-8-14(13)24-17(15)21-9-20-16/h6,9-10,18H,3-5,7-8H2,1-2H3,(H,19,20,21)
InChIKeyXUIIRYGEHPYBRE-UHFFFAOYSA-N
XLogP3.14
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 50980533) is N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is CC(C)Cc1cc(CNc2ncnc3sc4c(c23)CCNC4)no1.
What is the InChIKey of N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is XUIIRYGEHPYBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-10(2)5-12-6-11(22-23-12)7-19-16-15-13-3-4-18-8-14(13)24-17(15)21-9-20-16/h6,9-10,18H,3-5,7-8H2,1-2H3,(H,19,20,21).
What are the key properties of N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 343.46 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 50980533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).