2-amino-3-[12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide

C22H31N5O3S — CID 123924775

About 2-amino-3-[12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide

2-amino-3-[12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide (PubChem CID 123924775) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-amino-3-[12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide.

Molecular Properties

• Compound Name: 2-amino-3-[12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide
• PubChem CID: 123924775
• Molecular Formula: C22H31N5O3S
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.21
• IUPAC Name: 2-amino-3-[12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide
• SMILES: NC(=O)C(N)CC1CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c21
• InChI: InChI=1S/C22H31N5O3S/c23-16(20(24)28)11-13-1-6-17-18(13)19-21(25-12-26-22(19)31-17)30-15-4-2-14(3-5-15)27-7-9-29-10-8-27/h12-16H,1-11,23H2,(H2,24,28)
• InChIKey: VVGASQRZROVHTN-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 116.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide?

The IUPAC name of 2-amino-3-[12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide (CID 123924775) is 2-amino-3-[12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide.

What is the SMILES notation for 2-amino-3-[12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide?

The canonical SMILES for 2-amino-3-[12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide is NC(=O)C(N)CC1CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c21.

What is the InChIKey of 2-amino-3-[12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide?

The InChIKey is VVGASQRZROVHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c23-16(20(24)28)11-13-1-6-17-18(13)19-21(25-12-26-22(19)31-17)30-15-4-2-14(3-5-15)27-7-9-29-10-8-27/h12-16H,1-11,23H2,(H2,24,28).

What are the key properties of 2-amino-3-[12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide?

2-amino-3-[12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide has a molecular weight of 445.59 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide is sourced from PubChem (CID 123924775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).