6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C26H29N5O4S — CID 129219892

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

6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129219892) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-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: 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129219892
• Molecular Formula: C26H29N5O4S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.19
• IUPAC Name: 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: CCC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(OC(C)C)cc2)C1
• InChI: InChI=1S/C26H29N5O4S/c1-4-20(32)30-13-5-6-16(14-30)28-24(33)23-22-21-19(11-12-27-25(21)36-23)31(26(34)29-22)17-7-9-18(10-8-17)35-15(2)3/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,28,33)(H,29,34)/t16-/m1/s1
• InChIKey: JOYZRBGNXAUKMX-MRXNPFEDSA-N
• XLogP: 4.90
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-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 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129219892) is 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-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 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-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 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CCC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(OC(C)C)cc2)C1.

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

The InChIKey is JOYZRBGNXAUKMX-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-4-20(32)30-13-5-6-16(14-30)28-24(33)23-22-21-19(11-12-27-25(21)36-23)31(26(34)29-22)17-7-9-18(10-8-17)35-15(2)3/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,28,33)(H,29,34)/t16-/m1/s1.

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

6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-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 507.62 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-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 129219892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).