[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol

C27H32F2N4O3S — CID 129115014

IUPAC[1-[2,5-difluoro-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)N1Cc1cc(F)c(C2(CO)CCC(n3cnnc3)CC2)cc1F
InChIInChI=1S/C27H32F2N4O3S/c1-19-7-8-26(20-5-3-2-4-6-20)37(35,36)33(19)15-21-13-25(29)23(14-24(21)28)27(16-34)11-9-22(10-12-27)32-17-30-31-18-32/h2-6,13-14,17-19,22,26,34H,7-12,15-16H2,1H3/t19-,22?,26+,27?/m0/s1
InChIKeyRNHDNXIYOMAJPU-ZKFZIASKSA-N
MW530.64 g/mol
LogP4.66
Rot. Bonds6

About [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol

[1-[2,5-difluoro-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 129115014) has the molecular formula C27H32F2N4O3S and a molecular weight of 530.64 g/mol. Its IUPAC name is [1-[2,5-difluoro-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-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol
PubChem CID129115014
Molecular FormulaC27H32F2N4O3S
Molecular Weight530.64 g/mol
Exact Mass530.22
IUPAC Name[1-[2,5-difluoro-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)N1Cc1cc(F)c(C2(CO)CCC(n3cnnc3)CC2)cc1F
InChIInChI=1S/C27H32F2N4O3S/c1-19-7-8-26(20-5-3-2-4-6-20)37(35,36)33(19)15-21-13-25(29)23(14-24(21)28)27(16-34)11-9-22(10-12-27)32-17-30-31-18-32/h2-6,13-14,17-19,22,26,34H,7-12,15-16H2,1H3/t19-,22?,26+,27?/m0/s1
InChIKeyRNHDNXIYOMAJPU-ZKFZIASKSA-N
XLogP4.66
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[2,5-difluoro-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-[2,5-difluoro-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-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol (CID 129115014) is [1-[2,5-difluoro-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-[2,5-difluoro-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-[2,5-difluoro-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)N1Cc1cc(F)c(C2(CO)CCC(n3cnnc3)CC2)cc1F.
What is the InChIKey of [1-[2,5-difluoro-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 RNHDNXIYOMAJPU-ZKFZIASKSA-N. The full InChI is InChI=1S/C27H32F2N4O3S/c1-19-7-8-26(20-5-3-2-4-6-20)37(35,36)33(19)15-21-13-25(29)23(14-24(21)28)27(16-34)11-9-22(10-12-27)32-17-30-31-18-32/h2-6,13-14,17-19,22,26,34H,7-12,15-16H2,1H3/t19-,22?,26+,27?/m0/s1.
What are the key properties of [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexyl]methanol?
[1-[2,5-difluoro-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 530.64 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,5-difluoro-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 129115014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).