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

C28H27N5O3S — CID 129220642

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

N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-7-[(4-phenoxyphenyl)methyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129220642) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-7-[(4-phenoxyphenyl)methyl]-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)-1-methylpiperidin-3-yl]-6-oxo-7-[(4-phenoxyphenyl)methyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129220642
• Molecular Formula: C28H27N5O3S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.18
• IUPAC Name: N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-7-[(4-phenoxyphenyl)methyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: CN1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4Cc2ccc(Oc3ccccc3)cc2)C1
• InChI: InChI=1S/C28H27N5O3S/c1-32-15-5-6-19(17-32)30-26(34)25-24-23-22(13-14-29-27(23)37-25)33(28(35)31-24)16-18-9-11-21(12-10-18)36-20-7-3-2-4-8-20/h2-4,7-14,19H,5-6,15-17H2,1H3,(H,30,34)(H,31,35)/t19-/m1/s1
• InChIKey: ZRFMJCVHAYABMU-LJQANCHMSA-N
• XLogP: 5.46
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-7-[(4-phenoxyphenyl)methyl]-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)-1-methylpiperidin-3-yl]-6-oxo-7-[(4-phenoxyphenyl)methyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129220642) is N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-7-[(4-phenoxyphenyl)methyl]-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)-1-methylpiperidin-3-yl]-6-oxo-7-[(4-phenoxyphenyl)methyl]-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)-1-methylpiperidin-3-yl]-6-oxo-7-[(4-phenoxyphenyl)methyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CN1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4Cc2ccc(Oc3ccccc3)cc2)C1.

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

The InChIKey is ZRFMJCVHAYABMU-LJQANCHMSA-N. The full InChI is InChI=1S/C28H27N5O3S/c1-32-15-5-6-19(17-32)30-26(34)25-24-23-22(13-14-29-27(23)37-25)33(28(35)31-24)16-18-9-11-21(12-10-18)36-20-7-3-2-4-8-20/h2-4,7-14,19H,5-6,15-17H2,1H3,(H,30,34)(H,31,35)/t19-/m1/s1.

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

N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-7-[(4-phenoxyphenyl)methyl]-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 513.62 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-7-[(4-phenoxyphenyl)methyl]-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 129220642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).