N-[(3R)-3-(3-methoxybutanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C32H33N5O5S — CID 129220133

About N-[(3R)-3-(3-methoxybutanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(3R)-3-(3-methoxybutanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129220133) has the molecular formula C32H33N5O5S and a molecular weight of 599.71 g/mol. Its IUPAC name is N-[(3R)-3-(3-methoxybutanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-3-(3-methoxybutanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129220133
• Molecular Formula: C32H33N5O5S
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.22
• IUPAC Name: N-[(3R)-3-(3-methoxybutanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: COC(C)CC(=O)[C@@]1(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)CCCNC1
• InChI: InChI=1S/C32H33N5O5S/c1-19-16-22(42-21-8-5-4-6-9-21)10-11-23(19)37-24-12-15-34-30-26(24)27(35-31(37)40)28(43-30)29(39)36-32(13-7-14-33-18-32)25(38)17-20(2)41-3/h4-6,8-12,15-16,20,33H,7,13-14,17-18H2,1-3H3,(H,35,40)(H,36,39)/t20?,32-/m1/s1
• InChIKey: QLQPOBSOSMBQLJ-AATUDMNVSA-N
• XLogP: 5.93
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(3-methoxybutanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of N-[(3R)-3-(3-methoxybutanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129220133) is N-[(3R)-3-(3-methoxybutanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for N-[(3R)-3-(3-methoxybutanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for N-[(3R)-3-(3-methoxybutanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is COC(C)CC(=O)[C@@]1(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)CCCNC1.

What is the InChIKey of N-[(3R)-3-(3-methoxybutanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is QLQPOBSOSMBQLJ-AATUDMNVSA-N. The full InChI is InChI=1S/C32H33N5O5S/c1-19-16-22(42-21-8-5-4-6-9-21)10-11-23(19)37-24-12-15-34-30-26(24)27(35-31(37)40)28(43-30)29(39)36-32(13-7-14-33-18-32)25(38)17-20(2)41-3/h4-6,8-12,15-16,20,33H,7,13-14,17-18H2,1-3H3,(H,35,40)(H,36,39)/t20?,32-/m1/s1.

What are the key properties of N-[(3R)-3-(3-methoxybutanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

N-[(3R)-3-(3-methoxybutanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 599.71 g/mol, XLogP of 5.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-(3-methoxybutanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129220133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).