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

C28H33N5O3S — CID 156600698

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

N-[(1S,3R)-3-aminocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 156600698) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is N-[(1S,3R)-3-aminocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,3R)-3-aminocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 156600698
• Molecular Formula: C28H33N5O3S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.23
• IUPAC Name: N-[(1S,3R)-3-aminocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• SMILES: Cc1cc(Oc2ccccc2)ccc1N1C(=O)NC2=C(C(=O)N[C@H]3CCC[C@@H](N)C3)SC3NCCC1C23
• InChI: InChI=1S/C28H33N5O3S/c1-16-14-20(36-19-8-3-2-4-9-19)10-11-21(16)33-22-12-13-30-27-23(22)24(32-28(33)35)25(37-27)26(34)31-18-7-5-6-17(29)15-18/h2-4,8-11,14,17-18,22-23,27,30H,5-7,12-13,15,29H2,1H3,(H,31,34)(H,32,35)/t17-,18+,22?,23?,27?/m1/s1
• InChIKey: UREOUWBZTVGUCW-SVCYRWPYSA-N
• XLogP: 3.97
• TPSA: 108.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S,3R)-3-aminocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 156600698) is N-[(1S,3R)-3-aminocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-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-[(1S,3R)-3-aminocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The canonical SMILES for N-[(1S,3R)-3-aminocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1N1C(=O)NC2=C(C(=O)N[C@H]3CCC[C@@H](N)C3)SC3NCCC1C23.

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

The InChIKey is UREOUWBZTVGUCW-SVCYRWPYSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-16-14-20(36-19-8-3-2-4-9-19)10-11-21(16)33-22-12-13-30-27-23(22)24(32-28(33)35)25(37-27)26(34)31-18-7-5-6-17(29)15-18/h2-4,8-11,14,17-18,22-23,27,30H,5-7,12-13,15,29H2,1H3,(H,31,34)(H,32,35)/t17-,18+,22?,23?,27?/m1/s1.

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

N-[(1S,3R)-3-aminocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 519.67 g/mol, XLogP of 3.97, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3R)-3-aminocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 156600698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).