N-[(1R,2S)-2-aminocyclohexyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C27H32N6O3S — CID 156600822

About N-[(1R,2S)-2-aminocyclohexyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

N-[(1R,2S)-2-aminocyclohexyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 156600822) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is N-[(1R,2S)-2-aminocyclohexyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-2-aminocyclohexyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 156600822
• Molecular Formula: C27H32N6O3S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.23
• IUPAC Name: N-[(1R,2S)-2-aminocyclohexyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• SMILES: Cc1cc(Oc2ccccc2)ncc1N1C(=O)NC2=C(C(=O)N[C@@H]3CCCC[C@@H]3N)SC3NCCC1C23
• InChI: InChI=1S/C27H32N6O3S/c1-15-13-21(36-16-7-3-2-4-8-16)30-14-20(15)33-19-11-12-29-26-22(19)23(32-27(33)35)24(37-26)25(34)31-18-10-6-5-9-17(18)28/h2-4,7-8,13-14,17-19,22,26,29H,5-6,9-12,28H2,1H3,(H,31,34)(H,32,35)/t17-,18+,19?,22?,26?/m0/s1
• InChIKey: AIQKTVZEHGCXFP-FSISFWEPSA-N
• XLogP: 3.36
• TPSA: 121.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-aminocyclohexyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The IUPAC name of N-[(1R,2S)-2-aminocyclohexyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 156600822) is N-[(1R,2S)-2-aminocyclohexyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

What is the SMILES notation for N-[(1R,2S)-2-aminocyclohexyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The canonical SMILES for N-[(1R,2S)-2-aminocyclohexyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is Cc1cc(Oc2ccccc2)ncc1N1C(=O)NC2=C(C(=O)N[C@@H]3CCCC[C@@H]3N)SC3NCCC1C23.

What is the InChIKey of N-[(1R,2S)-2-aminocyclohexyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The InChIKey is AIQKTVZEHGCXFP-FSISFWEPSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-15-13-21(36-16-7-3-2-4-8-16)30-14-20(15)33-19-11-12-29-26-22(19)23(32-27(33)35)24(37-26)25(34)31-18-10-6-5-9-17(18)28/h2-4,7-8,13-14,17-19,22,26,29H,5-6,9-12,28H2,1H3,(H,31,34)(H,32,35)/t17-,18+,19?,22?,26?/m0/s1.

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

N-[(1R,2S)-2-aminocyclohexyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 520.66 g/mol, XLogP of 3.36, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-2-aminocyclohexyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 156600822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).