2-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile

C25H31FN2O3S — CID 129115022

IUPAC2-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile
SMILESC[C@H]1CC[C@H](c2ccccc2)S(O)(O)N1Cc1ccc(C2(CC#N)CCOCC2)cc1F
InChIInChI=1S/C25H31FN2O3S/c1-19-7-10-24(20-5-3-2-4-6-20)32(29,30)28(19)18-21-8-9-22(17-23(21)26)25(11-14-27)12-15-31-16-13-25/h2-6,8-9,17,19,24,29-30H,7,10-13,15-16,18H2,1H3/t19-,24+/m0/s1
InChIKeyRDPSMXUWNCANIP-YADARESESA-N
MW458.60 g/mol
LogP6.18
Rot. Bonds5

About 2-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile

2-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile (PubChem CID 129115022) has the molecular formula C25H31FN2O3S and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile
PubChem CID129115022
Molecular FormulaC25H31FN2O3S
Molecular Weight458.60 g/mol
Exact Mass458.20
IUPAC Name2-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile
SMILESC[C@H]1CC[C@H](c2ccccc2)S(O)(O)N1Cc1ccc(C2(CC#N)CCOCC2)cc1F
InChIInChI=1S/C25H31FN2O3S/c1-19-7-10-24(20-5-3-2-4-6-20)32(29,30)28(19)18-21-8-9-22(17-23(21)26)25(11-14-27)12-15-31-16-13-25/h2-6,8-9,17,19,24,29-30H,7,10-13,15-16,18H2,1H3/t19-,24+/m0/s1
InChIKeyRDPSMXUWNCANIP-YADARESESA-N
XLogP6.18
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile?
The IUPAC name of 2-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile (CID 129115022) is 2-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile?
The canonical SMILES for 2-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile is C[C@H]1CC[C@H](c2ccccc2)S(O)(O)N1Cc1ccc(C2(CC#N)CCOCC2)cc1F.
What is the InChIKey of 2-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile?
The InChIKey is RDPSMXUWNCANIP-YADARESESA-N. The full InChI is InChI=1S/C25H31FN2O3S/c1-19-7-10-24(20-5-3-2-4-6-20)32(29,30)28(19)18-21-8-9-22(17-23(21)26)25(11-14-27)12-15-31-16-13-25/h2-6,8-9,17,19,24,29-30H,7,10-13,15-16,18H2,1H3/t19-,24+/m0/s1.
What are the key properties of 2-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile?
2-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile has a molecular weight of 458.60 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile is sourced from PubChem (CID 129115022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).