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

C27H25N5O3S — CID 175138074

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

5-[(1S,2R)-2-aminocyclohexyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175138074) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 5-[(1S,2R)-2-aminocyclohexyl]-6-oxo-7-(4-phenoxyphenyl)-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: 5-[(1S,2R)-2-aminocyclohexyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 175138074
• Molecular Formula: C27H25N5O3S
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.17
• IUPAC Name: 5-[(1S,2R)-2-aminocyclohexyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: NC(=O)c1sc2nccc3c2c1N([C@H]1CCCC[C@H]1N)C(=O)N3c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C27H25N5O3S/c28-19-8-4-5-9-20(19)32-23-22-21(14-15-30-26(22)36-24(23)25(29)33)31(27(32)34)16-10-12-18(13-11-16)35-17-6-2-1-3-7-17/h1-3,6-7,10-15,19-20H,4-5,8-9,28H2,(H2,29,33)/t19-,20+/m1/s1
• InChIKey: OEKQGPHPQFNDNO-UXHICEINSA-N
• XLogP: 5.54
• TPSA: 114.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R)-2-aminocyclohexyl]-6-oxo-7-(4-phenoxyphenyl)-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 5-[(1S,2R)-2-aminocyclohexyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175138074) is 5-[(1S,2R)-2-aminocyclohexyl]-6-oxo-7-(4-phenoxyphenyl)-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 5-[(1S,2R)-2-aminocyclohexyl]-6-oxo-7-(4-phenoxyphenyl)-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 5-[(1S,2R)-2-aminocyclohexyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is NC(=O)c1sc2nccc3c2c1N([C@H]1CCCC[C@H]1N)C(=O)N3c1ccc(Oc2ccccc2)cc1.

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

The InChIKey is OEKQGPHPQFNDNO-UXHICEINSA-N. The full InChI is InChI=1S/C27H25N5O3S/c28-19-8-4-5-9-20(19)32-23-22-21(14-15-30-26(22)36-24(23)25(29)33)31(27(32)34)16-10-12-18(13-11-16)35-17-6-2-1-3-7-17/h1-3,6-7,10-15,19-20H,4-5,8-9,28H2,(H2,29,33)/t19-,20+/m1/s1.

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

5-[(1S,2R)-2-aminocyclohexyl]-6-oxo-7-(4-phenoxyphenyl)-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 499.60 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,2R)-2-aminocyclohexyl]-6-oxo-7-(4-phenoxyphenyl)-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 175138074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).