N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide

C23H24N6O3S — CID 121265892

About N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide

N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide (PubChem CID 121265892) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
• PubChem CID: 121265892
• Molecular Formula: C23H24N6O3S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.16
• IUPAC Name: N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
• SMILES: COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cc1csc(C(C)C)n1
• InChI: InChI=1S/C23H24N6O3S/c1-12(2)23-27-13(10-33-23)6-19(30)28-16-5-4-14(7-18(16)31-3)29-17-9-32-8-15(17)20-21(29)22(24)26-11-25-20/h4-5,7,10-12H,6,8-9H2,1-3H3,(H,28,30)(H2,24,25,26)
• InChIKey: KIMIIHRAXFNZOK-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide?

The IUPAC name of N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide (CID 121265892) is N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide.

What is the SMILES notation for N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide?

The canonical SMILES for N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide is COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cc1csc(C(C)C)n1.

What is the InChIKey of N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide?

The InChIKey is KIMIIHRAXFNZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-12(2)23-27-13(10-33-23)6-19(30)28-16-5-4-14(7-18(16)31-3)29-17-9-32-8-15(17)20-21(29)22(24)26-11-25-20/h4-5,7,10-12H,6,8-9H2,1-3H3,(H,28,30)(H2,24,25,26).

What are the key properties of N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide?

N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide has a molecular weight of 464.55 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 121265892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).