[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol

C27H33FN4O3S — CID 129114790

IUPAC[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(CO)CCC(n3cnnc3)CC2)cc1F
InChIInChI=1S/C27H33FN4O3S/c1-20-7-10-26(21-5-3-2-4-6-21)36(34,35)32(20)16-22-8-9-23(15-25(22)28)27(17-33)13-11-24(12-14-27)31-18-29-30-19-31/h2-6,8-9,15,18-20,24,26,33H,7,10-14,16-17H2,1H3/t20-,24?,26+,27?/m0/s1
InChIKeyKALZVUWSNQFWOL-OUZUGPBASA-N
MW512.65 g/mol
LogP4.52
Rot. Bonds6

About [1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol

[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol (PubChem CID 129114790) has the molecular formula C27H33FN4O3S and a molecular weight of 512.65 g/mol. Its IUPAC name is [1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol.

Molecular Properties

Compound Name[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol
PubChem CID129114790
Molecular FormulaC27H33FN4O3S
Molecular Weight512.65 g/mol
Exact Mass512.23
IUPAC Name[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(CO)CCC(n3cnnc3)CC2)cc1F
InChIInChI=1S/C27H33FN4O3S/c1-20-7-10-26(21-5-3-2-4-6-21)36(34,35)32(20)16-22-8-9-23(15-25(22)28)27(17-33)13-11-24(12-14-27)31-18-29-30-19-31/h2-6,8-9,15,18-20,24,26,33H,7,10-14,16-17H2,1H3/t20-,24?,26+,27?/m0/s1
InChIKeyKALZVUWSNQFWOL-OUZUGPBASA-N
XLogP4.52
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol?
The IUPAC name of [1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol (CID 129114790) is [1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol.
What is the SMILES notation for [1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol?
The canonical SMILES for [1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(CO)CCC(n3cnnc3)CC2)cc1F.
What is the InChIKey of [1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol?
The InChIKey is KALZVUWSNQFWOL-OUZUGPBASA-N. The full InChI is InChI=1S/C27H33FN4O3S/c1-20-7-10-26(21-5-3-2-4-6-21)36(34,35)32(20)16-22-8-9-23(15-25(22)28)27(17-33)13-11-24(12-14-27)31-18-29-30-19-31/h2-6,8-9,15,18-20,24,26,33H,7,10-14,16-17H2,1H3/t20-,24?,26+,27?/m0/s1.
What are the key properties of [1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol?
[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol has a molecular weight of 512.65 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol is sourced from PubChem (CID 129114790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).