(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-propylthiadiazol-5-yl)methanone

C16H18N6OS — CID 73168923

IUPAC(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-propylthiadiazol-5-yl)methanone
SMILESCCCc1nnsc1C(=O)N1CCc2c(cnc3cc(C)nn23)C1
InChIInChI=1S/C16H18N6OS/c1-3-4-12-15(24-20-18-12)16(23)21-6-5-13-11(9-21)8-17-14-7-10(2)19-22(13)14/h7-8H,3-6,9H2,1-2H3
InChIKeyNWKBVEPODRCGRN-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.04
Rot. Bonds3

About (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-propylthiadiazol-5-yl)methanone

(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-propylthiadiazol-5-yl)methanone (PubChem CID 73168923) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-propylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-propylthiadiazol-5-yl)methanone
PubChem CID73168923
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-propylthiadiazol-5-yl)methanone
SMILESCCCc1nnsc1C(=O)N1CCc2c(cnc3cc(C)nn23)C1
InChIInChI=1S/C16H18N6OS/c1-3-4-12-15(24-20-18-12)16(23)21-6-5-13-11(9-21)8-17-14-7-10(2)19-22(13)14/h7-8H,3-6,9H2,1-2H3
InChIKeyNWKBVEPODRCGRN-UHFFFAOYSA-N
XLogP2.04
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-propylthiadiazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-propylthiadiazol-5-yl)methanone?
The IUPAC name of (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-propylthiadiazol-5-yl)methanone (CID 73168923) is (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-propylthiadiazol-5-yl)methanone.
What is the SMILES notation for (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-propylthiadiazol-5-yl)methanone?
The canonical SMILES for (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-propylthiadiazol-5-yl)methanone is CCCc1nnsc1C(=O)N1CCc2c(cnc3cc(C)nn23)C1.
What is the InChIKey of (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-propylthiadiazol-5-yl)methanone?
The InChIKey is NWKBVEPODRCGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-3-4-12-15(24-20-18-12)16(23)21-6-5-13-11(9-21)8-17-14-7-10(2)19-22(13)14/h7-8H,3-6,9H2,1-2H3.
What are the key properties of (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-propylthiadiazol-5-yl)methanone?
(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-propylthiadiazol-5-yl)methanone has a molecular weight of 342.43 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-propylthiadiazol-5-yl)methanone is sourced from PubChem (CID 73168923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).