4,5-dimethyl-1,3-thiazol-2-amine;(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

C43H50N12OS2 — CID 159714071

About 4,5-dimethyl-1,3-thiazol-2-amine;(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

4,5-dimethyl-1,3-thiazol-2-amine;(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 159714071) has the molecular formula C43H50N12OS2 and a molecular weight of 815.09 g/mol. Its IUPAC name is 4,5-dimethyl-1,3-thiazol-2-amine;(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

• Compound Name: 4,5-dimethyl-1,3-thiazol-2-amine;(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
• PubChem CID: 159714071
• Molecular Formula: C43H50N12OS2
• Molecular Weight: 815.09 g/mol
• Exact Mass: 814.37
• IUPAC Name: 4,5-dimethyl-1,3-thiazol-2-amine;(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
• SMILES: Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2nc(C)c(C)s2)[C@H]2CCCN3C2)ccn1.Cc1cc(-c2ccc3c(n2)N[C@H]2CCCN3C2)ccn1.Cc1nc(N)sc1C
• InChI: InChI=1S/C22H24N6OS.C16H18N4.C5H8N2S/c1-13-11-16(8-9-23-13)18-6-7-19-20(25-18)28(17-5-4-10-27(19)12-17)22(29)26-21-24-14(2)15(3)30-21;1-11-9-12(6-7-17-11)14-4-5-15-16(19-14)18-13-3-2-8-20(15)10-13;1-3-4(2)8-5(6)7-3/h6-9,11,17H,4-5,10,12H2,1-3H3,(H,24,26,29);4-7,9,13H,2-3,8,10H2,1H3,(H,18,19);1-2H3,(H2,6,7)/t17-;13-;/m00./s1
• InChIKey: MZEYKMNMRVFIAA-BACLKCEISA-N
• XLogP: 8.73
• TPSA: 154.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.09
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,3-thiazol-2-amine;(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?

The IUPAC name of 4,5-dimethyl-1,3-thiazol-2-amine;(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 159714071) is 4,5-dimethyl-1,3-thiazol-2-amine;(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

What is the SMILES notation for 4,5-dimethyl-1,3-thiazol-2-amine;(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?

The canonical SMILES for 4,5-dimethyl-1,3-thiazol-2-amine;(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2nc(C)c(C)s2)[C@H]2CCCN3C2)ccn1.Cc1cc(-c2ccc3c(n2)N[C@H]2CCCN3C2)ccn1.Cc1nc(N)sc1C.

What is the InChIKey of 4,5-dimethyl-1,3-thiazol-2-amine;(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?

The InChIKey is MZEYKMNMRVFIAA-BACLKCEISA-N. The full InChI is InChI=1S/C22H24N6OS.C16H18N4.C5H8N2S/c1-13-11-16(8-9-23-13)18-6-7-19-20(25-18)28(17-5-4-10-27(19)12-17)22(29)26-21-24-14(2)15(3)30-21;1-11-9-12(6-7-17-11)14-4-5-15-16(19-14)18-13-3-2-8-20(15)10-13;1-3-4(2)8-5(6)7-3/h6-9,11,17H,4-5,10,12H2,1-3H3,(H,24,26,29);4-7,9,13H,2-3,8,10H2,1H3,(H,18,19);1-2H3,(H2,6,7)/t17-;13-;/m00./s1.

What are the key properties of 4,5-dimethyl-1,3-thiazol-2-amine;(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?

4,5-dimethyl-1,3-thiazol-2-amine;(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 815.09 g/mol, XLogP of 8.73, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethyl-1,3-thiazol-2-amine;(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 159714071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).