(3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-ylmethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

C26H31FN4O3S — CID 134430350

IUPAC(3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-ylmethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(Cn3cnnc3)CCOCC2)cc1F
InChIInChI=1S/C26H31FN4O3S/c1-20-7-10-25(21-5-3-2-4-6-21)35(32,33)31(20)16-22-8-9-23(15-24(22)27)26(11-13-34-14-12-26)17-30-18-28-29-19-30/h2-6,8-9,15,18-20,25H,7,10-14,16-17H2,1H3/t20-,25+/m0/s1
InChIKeyKELAUPKJDHTVTD-NBGIEHNGSA-N
MW498.62 g/mol
LogP4.22
Rot. Bonds6

About (3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-ylmethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

(3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-ylmethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (PubChem CID 134430350) has the molecular formula C26H31FN4O3S and a molecular weight of 498.62 g/mol. Its IUPAC name is (3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-ylmethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-ylmethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
PubChem CID134430350
Molecular FormulaC26H31FN4O3S
Molecular Weight498.62 g/mol
Exact Mass498.21
IUPAC Name(3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-ylmethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(Cn3cnnc3)CCOCC2)cc1F
InChIInChI=1S/C26H31FN4O3S/c1-20-7-10-25(21-5-3-2-4-6-21)35(32,33)31(20)16-22-8-9-23(15-24(22)27)26(11-13-34-14-12-26)17-30-18-28-29-19-30/h2-6,8-9,15,18-20,25H,7,10-14,16-17H2,1H3/t20-,25+/m0/s1
InChIKeyKELAUPKJDHTVTD-NBGIEHNGSA-N
XLogP4.22
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-ylmethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The IUPAC name of (3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-ylmethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (CID 134430350) is (3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-ylmethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.
What is the SMILES notation for (3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-ylmethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The canonical SMILES for (3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-ylmethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(Cn3cnnc3)CCOCC2)cc1F.
What is the InChIKey of (3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-ylmethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The InChIKey is KELAUPKJDHTVTD-NBGIEHNGSA-N. The full InChI is InChI=1S/C26H31FN4O3S/c1-20-7-10-25(21-5-3-2-4-6-21)35(32,33)31(20)16-22-8-9-23(15-24(22)27)26(11-13-34-14-12-26)17-30-18-28-29-19-30/h2-6,8-9,15,18-20,25H,7,10-14,16-17H2,1H3/t20-,25+/m0/s1.
What are the key properties of (3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-ylmethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
(3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-ylmethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide has a molecular weight of 498.62 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-ylmethyl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is sourced from PubChem (CID 134430350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).