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

C26H30N6O3S — CID 156600722

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

N-[(1R,2S)-2-aminocyclohexyl]-6-oxo-7-(6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 156600722) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-[(1R,2S)-2-aminocyclohexyl]-6-oxo-7-(6-phenoxy-3-pyridinyl)-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]-6-oxo-7-(6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 156600722
• Molecular Formula: C26H30N6O3S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.21
• IUPAC Name: N-[(1R,2S)-2-aminocyclohexyl]-6-oxo-7-(6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• SMILES: N[C@H]1CCCC[C@H]1NC(=O)C1=C2NC(=O)N(c3ccc(Oc4ccccc4)nc3)C3CCNC(S1)C23
• InChI: InChI=1S/C26H30N6O3S/c27-17-8-4-5-9-18(17)30-24(33)23-22-21-19(12-13-28-25(21)36-23)32(26(34)31-22)15-10-11-20(29-14-15)35-16-6-2-1-3-7-16/h1-3,6-7,10-11,14,17-19,21,25,28H,4-5,8-9,12-13,27H2,(H,30,33)(H,31,34)/t17-,18+,19?,21?,25?/m0/s1
• InChIKey: WJVHPFPRKNLOHC-OWYWYIOMSA-N
• XLogP: 3.05
• TPSA: 121.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-aminocyclohexyl]-6-oxo-7-(6-phenoxy-3-pyridinyl)-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]-6-oxo-7-(6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 156600722) is N-[(1R,2S)-2-aminocyclohexyl]-6-oxo-7-(6-phenoxy-3-pyridinyl)-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]-6-oxo-7-(6-phenoxy-3-pyridinyl)-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]-6-oxo-7-(6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is N[C@H]1CCCC[C@H]1NC(=O)C1=C2NC(=O)N(c3ccc(Oc4ccccc4)nc3)C3CCNC(S1)C23.

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

The InChIKey is WJVHPFPRKNLOHC-OWYWYIOMSA-N. The full InChI is InChI=1S/C26H30N6O3S/c27-17-8-4-5-9-18(17)30-24(33)23-22-21-19(12-13-28-25(21)36-23)32(26(34)31-22)15-10-11-20(29-14-15)35-16-6-2-1-3-7-16/h1-3,6-7,10-11,14,17-19,21,25,28H,4-5,8-9,12-13,27H2,(H,30,33)(H,31,34)/t17-,18+,19?,21?,25?/m0/s1.

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

N-[(1R,2S)-2-aminocyclohexyl]-6-oxo-7-(6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 506.63 g/mol, XLogP of 3.05, 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]-6-oxo-7-(6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 156600722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).