1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carbonitrile

C27H32FN5O2S — CID 118225254

About 1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carbonitrile

1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carbonitrile (PubChem CID 118225254) has the molecular formula C27H32FN5O2S and a molecular weight of 509.65 g/mol. Its IUPAC name is 1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carbonitrile
• PubChem CID: 118225254
• Molecular Formula: C27H32FN5O2S
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.23
• IUPAC Name: 1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carbonitrile
• SMILES: C[C@H]1CC[C@H](c2ccccc2)S(O)(O)N1Cc1ccc(C2(C#N)CCC(n3cnnc3)CC2)cc1F
• InChI: InChI=1S/C27H32FN5O2S/c1-20-7-10-26(21-5-3-2-4-6-21)36(34,35)33(20)16-22-8-9-23(15-25(22)28)27(17-29)13-11-24(12-14-27)32-18-30-31-19-32/h2-6,8-9,15,18-20,24,26,34-35H,7,10-14,16H2,1H3/t20-,24?,26+,27?/m0/s1
• InChIKey: IXEFDAWKEIYMQY-OUZUGPBASA-N
• XLogP: 6.39
• TPSA: 98.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carbonitrile?

The IUPAC name of 1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carbonitrile (CID 118225254) is 1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carbonitrile.

What is the SMILES notation for 1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carbonitrile?

The canonical SMILES for 1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carbonitrile is C[C@H]1CC[C@H](c2ccccc2)S(O)(O)N1Cc1ccc(C2(C#N)CCC(n3cnnc3)CC2)cc1F.

What is the InChIKey of 1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carbonitrile?

The InChIKey is IXEFDAWKEIYMQY-OUZUGPBASA-N. The full InChI is InChI=1S/C27H32FN5O2S/c1-20-7-10-26(21-5-3-2-4-6-21)36(34,35)33(20)16-22-8-9-23(15-25(22)28)27(17-29)13-11-24(12-14-27)32-18-30-31-19-32/h2-6,8-9,15,18-20,24,26,34-35H,7,10-14,16H2,1H3/t20-,24?,26+,27?/m0/s1.

What are the key properties of 1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carbonitrile?

1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carbonitrile has a molecular weight of 509.65 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 118225254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).