N-[(1R,2S)-2-acetamidocyclopentyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C28H26N6O4S — CID 129234265

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

N-[(1R,2S)-2-acetamidocyclopentyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-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 129234265) has the molecular formula C28H26N6O4S and a molecular weight of 542.62 g/mol. Its IUPAC name is N-[(1R,2S)-2-acetamidocyclopentyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-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-[(1R,2S)-2-acetamidocyclopentyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-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: 129234265
• Molecular Formula: C28H26N6O4S
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.17
• IUPAC Name: N-[(1R,2S)-2-acetamidocyclopentyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: CC(=O)N[C@H]1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1cnc(Oc2ccccc2)cc1C
• InChI: InChI=1S/C28H26N6O4S/c1-15-13-22(38-17-7-4-3-5-8-17)30-14-21(15)34-20-11-12-29-27-23(20)24(33-28(34)37)25(39-27)26(36)32-19-10-6-9-18(19)31-16(2)35/h3-5,7-8,11-14,18-19H,6,9-10H2,1-2H3,(H,31,35)(H,32,36)(H,33,37)/t18-,19+/m0/s1
• InChIKey: MLZGVYBUQWWEQX-RBUKOAKNSA-N
• XLogP: 5.26
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-acetamidocyclopentyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-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-[(1R,2S)-2-acetamidocyclopentyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129234265) is N-[(1R,2S)-2-acetamidocyclopentyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-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-[(1R,2S)-2-acetamidocyclopentyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-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-[(1R,2S)-2-acetamidocyclopentyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CC(=O)N[C@H]1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1cnc(Oc2ccccc2)cc1C.

What is the InChIKey of N-[(1R,2S)-2-acetamidocyclopentyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-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 MLZGVYBUQWWEQX-RBUKOAKNSA-N. The full InChI is InChI=1S/C28H26N6O4S/c1-15-13-22(38-17-7-4-3-5-8-17)30-14-21(15)34-20-11-12-29-27-23(20)24(33-28(34)37)25(39-27)26(36)32-19-10-6-9-18(19)31-16(2)35/h3-5,7-8,11-14,18-19H,6,9-10H2,1-2H3,(H,31,35)(H,32,36)(H,33,37)/t18-,19+/m0/s1.

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

N-[(1R,2S)-2-acetamidocyclopentyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-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 542.62 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-2-acetamidocyclopentyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-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 129234265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).