2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C17H19N5O2S3 — CID 3428696

About 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 3428696) has the molecular formula C17H19N5O2S3 and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 3428696
• Molecular Formula: C17H19N5O2S3
• Molecular Weight: 421.57 g/mol
• Exact Mass: 421.07
• IUPAC Name: 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: CCC1(C)Cc2c(sc3nc(SCC(=O)Nc4nccs4)nc(N)c23)CO1
• InChI: InChI=1S/C17H19N5O2S3/c1-3-17(2)6-9-10(7-24-17)27-14-12(9)13(18)21-16(22-14)26-8-11(23)20-15-19-4-5-25-15/h4-5H,3,6-8H2,1-2H3,(H2,18,21,22)(H,19,20,23)
• InChIKey: VOPLSGWBTAENDU-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 103.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.57
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 3428696) is 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is CCC1(C)Cc2c(sc3nc(SCC(=O)Nc4nccs4)nc(N)c23)CO1.

What is the InChIKey of 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is VOPLSGWBTAENDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S3/c1-3-17(2)6-9-10(7-24-17)27-14-12(9)13(18)21-16(22-14)26-8-11(23)20-15-19-4-5-25-15/h4-5H,3,6-8H2,1-2H3,(H2,18,21,22)(H,19,20,23).

What are the key properties of 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?

2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 421.57 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 3428696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).