2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide

C18H21ClN4O4S — CID 146308191

About 2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide

2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide (PubChem CID 146308191) has the molecular formula C18H21ClN4O4S and a molecular weight of 424.91 g/mol. Its IUPAC name is 2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
• PubChem CID: 146308191
• Molecular Formula: C18H21ClN4O4S
• Molecular Weight: 424.91 g/mol
• Exact Mass: 424.10
• IUPAC Name: 2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
• SMILES: CC1(O)CC(NC(=O)Cn2nc(C(C)(C)O)n3c(cc4sc(Cl)cc43)c2=O)C1
• InChI: InChI=1S/C18H21ClN4O4S/c1-17(2,26)16-21-22(8-14(24)20-9-6-18(3,27)7-9)15(25)11-4-12-10(23(11)16)5-13(19)28-12/h4-5,9,26-27H,6-8H2,1-3H3,(H,20,24)
• InChIKey: QPCDYECHYJLLJT-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 108.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.91
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide?

The IUPAC name of 2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide (CID 146308191) is 2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide.

What is the SMILES notation for 2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide?

The canonical SMILES for 2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide is CC1(O)CC(NC(=O)Cn2nc(C(C)(C)O)n3c(cc4sc(Cl)cc43)c2=O)C1.

What is the InChIKey of 2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide?

The InChIKey is QPCDYECHYJLLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O4S/c1-17(2,26)16-21-22(8-14(24)20-9-6-18(3,27)7-9)15(25)11-4-12-10(23(11)16)5-13(19)28-12/h4-5,9,26-27H,6-8H2,1-3H3,(H,20,24).

What are the key properties of 2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide?

2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide has a molecular weight of 424.91 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide is sourced from PubChem (CID 146308191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).