(2R)-2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one

C28H42N4OS — CID 25388078

About (2R)-2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one

(2R)-2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one (PubChem CID 25388078) has the molecular formula C28H42N4OS and a molecular weight of 482.74 g/mol. Its IUPAC name is (2R)-2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
• PubChem CID: 25388078
• Molecular Formula: C28H42N4OS
• Molecular Weight: 482.74 g/mol
• Exact Mass: 482.31
• IUPAC Name: (2R)-2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
• SMILES: C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCCC1)C(=O)N1[C@@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C28H42N4OS/c1-19-11-10-12-20(2)31(19)26(33)21(3)34-27-30-29-25(32(27)24-13-8-7-9-14-24)22-15-17-23(18-16-22)28(4,5)6/h15-21,24H,7-14H2,1-6H3/t19-,20-,21+/m0/s1
• InChIKey: DNHXEOSGRONDBD-PCCBWWKXSA-N
• XLogP: 7.02
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.74
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?

The IUPAC name of (2R)-2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one (CID 25388078) is (2R)-2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one.

What is the SMILES notation for (2R)-2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?

The canonical SMILES for (2R)-2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one is C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCCC1)C(=O)N1[C@@H](C)CCC[C@@H]1C.

What is the InChIKey of (2R)-2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?

The InChIKey is DNHXEOSGRONDBD-PCCBWWKXSA-N. The full InChI is InChI=1S/C28H42N4OS/c1-19-11-10-12-20(2)31(19)26(33)21(3)34-27-30-29-25(32(27)24-13-8-7-9-14-24)22-15-17-23(18-16-22)28(4,5)6/h15-21,24H,7-14H2,1-6H3/t19-,20-,21+/m0/s1.

What are the key properties of (2R)-2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?

(2R)-2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one has a molecular weight of 482.74 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 25388078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).