4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-1,3-thiazol-2-yl]morpholine

C17H15N5OS — CID 122446213

IUPAC4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-1,3-thiazol-2-yl]morpholine
SMILESc1cc2[nH]c3nc(-c4cnc(N5CCOCC5)s4)ccc3c2cn1
InChIInChI=1S/C17H15N5OS/c1-2-14(15-10-19-17(24-15)22-5-7-23-8-6-22)21-16-11(1)12-9-18-4-3-13(12)20-16/h1-4,9-10H,5-8H2,(H,20,21)
InChIKeyCPBOONKACKJMRB-UHFFFAOYSA-N
MW337.41 g/mol
LogP3.07
Rot. Bonds2

About 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-1,3-thiazol-2-yl]morpholine

4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-1,3-thiazol-2-yl]morpholine (PubChem CID 122446213) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-1,3-thiazol-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-1,3-thiazol-2-yl]morpholine
PubChem CID122446213
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-1,3-thiazol-2-yl]morpholine
SMILESc1cc2[nH]c3nc(-c4cnc(N5CCOCC5)s4)ccc3c2cn1
InChIInChI=1S/C17H15N5OS/c1-2-14(15-10-19-17(24-15)22-5-7-23-8-6-22)21-16-11(1)12-9-18-4-3-13(12)20-16/h1-4,9-10H,5-8H2,(H,20,21)
InChIKeyCPBOONKACKJMRB-UHFFFAOYSA-N
XLogP3.07
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-1,3-thiazol-2-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-1,3-thiazol-2-yl]morpholine?
The IUPAC name of 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-1,3-thiazol-2-yl]morpholine (CID 122446213) is 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-1,3-thiazol-2-yl]morpholine.
What is the SMILES notation for 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-1,3-thiazol-2-yl]morpholine?
The canonical SMILES for 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-1,3-thiazol-2-yl]morpholine is c1cc2[nH]c3nc(-c4cnc(N5CCOCC5)s4)ccc3c2cn1.
What is the InChIKey of 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-1,3-thiazol-2-yl]morpholine?
The InChIKey is CPBOONKACKJMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-2-14(15-10-19-17(24-15)22-5-7-23-8-6-22)21-16-11(1)12-9-18-4-3-13(12)20-16/h1-4,9-10H,5-8H2,(H,20,21).
What are the key properties of 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-1,3-thiazol-2-yl]morpholine?
4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-1,3-thiazol-2-yl]morpholine has a molecular weight of 337.41 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-1,3-thiazol-2-yl]morpholine is sourced from PubChem (CID 122446213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).