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-[(1R,3S)-3-hydroxycyclohexyl]acetamide

C19H23ClN4O4S — CID 146308218

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-[(1R,3S)-3-hydroxycyclohexyl]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-[(1R,3S)-3-hydroxycyclohexyl]acetamide (PubChem CID 146308218) has the molecular formula C19H23ClN4O4S and a molecular weight of 438.94 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-[(1R,3S)-3-hydroxycyclohexyl]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-[(1R,3S)-3-hydroxycyclohexyl]acetamide
• PubChem CID: 146308218
• Molecular Formula: C19H23ClN4O4S
• Molecular Weight: 438.94 g/mol
• Exact Mass: 438.11
• 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-[(1R,3S)-3-hydroxycyclohexyl]acetamide
• SMILES: CC(C)(O)c1nn(CC(=O)N[C@@H]2CCC[C@H](O)C2)c(=O)c2cc3sc(Cl)cc3n12
• InChI: InChI=1S/C19H23ClN4O4S/c1-19(2,28)18-22-23(9-16(26)21-10-4-3-5-11(25)6-10)17(27)13-7-14-12(24(13)18)8-15(20)29-14/h7-8,10-11,25,28H,3-6,9H2,1-2H3,(H,21,26)/t10-,11+/m1/s1
• InChIKey: BZJAKMLYVINLQZ-MNOVXSKESA-N
• XLogP: 2.01
• TPSA: 108.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.94
LogP ≤ 5	2.01
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-[(1R,3S)-3-hydroxycyclohexyl]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-[(1R,3S)-3-hydroxycyclohexyl]acetamide (CID 146308218) 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-[(1R,3S)-3-hydroxycyclohexyl]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-[(1R,3S)-3-hydroxycyclohexyl]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-[(1R,3S)-3-hydroxycyclohexyl]acetamide is CC(C)(O)c1nn(CC(=O)N[C@@H]2CCC[C@H](O)C2)c(=O)c2cc3sc(Cl)cc3n12.

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-[(1R,3S)-3-hydroxycyclohexyl]acetamide?

The InChIKey is BZJAKMLYVINLQZ-MNOVXSKESA-N. The full InChI is InChI=1S/C19H23ClN4O4S/c1-19(2,28)18-22-23(9-16(26)21-10-4-3-5-11(25)6-10)17(27)13-7-14-12(24(13)18)8-15(20)29-14/h7-8,10-11,25,28H,3-6,9H2,1-2H3,(H,21,26)/t10-,11+/m1/s1.

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-[(1R,3S)-3-hydroxycyclohexyl]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-[(1R,3S)-3-hydroxycyclohexyl]acetamide has a molecular weight of 438.94 g/mol, XLogP of 2.01, 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-[(1R,3S)-3-hydroxycyclohexyl]acetamide is sourced from PubChem (CID 146308218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).