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

C26H35FN2O4S — CID 129114554

IUPAC3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(O)(O)N1Cc1ccc(C2(CCC(N)=O)CCOCC2)cc1F
InChIInChI=1S/C26H35FN2O4S/c1-19-7-10-24(20-5-3-2-4-6-20)34(31,32)29(19)18-21-8-9-22(17-23(21)27)26(12-11-25(28)30)13-15-33-16-14-26/h2-6,8-9,17,19,24,31-32H,7,10-16,18H2,1H3,(H2,28,30)/t19-,24+/m0/s1
InChIKeyYVTBZXAQRBHTNB-YADARESESA-N
MW490.64 g/mol
LogP5.53
Rot. Bonds7

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

3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanamide (PubChem CID 129114554) has the molecular formula C26H35FN2O4S and a molecular weight of 490.64 g/mol. Its IUPAC name is 3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanamide.

Molecular Properties

Compound Name3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanamide
PubChem CID129114554
Molecular FormulaC26H35FN2O4S
Molecular Weight490.64 g/mol
Exact Mass490.23
IUPAC Name3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(O)(O)N1Cc1ccc(C2(CCC(N)=O)CCOCC2)cc1F
InChIInChI=1S/C26H35FN2O4S/c1-19-7-10-24(20-5-3-2-4-6-20)34(31,32)29(19)18-21-8-9-22(17-23(21)27)26(12-11-25(28)30)13-15-33-16-14-26/h2-6,8-9,17,19,24,31-32H,7,10-16,18H2,1H3,(H2,28,30)/t19-,24+/m0/s1
InChIKeyYVTBZXAQRBHTNB-YADARESESA-N
XLogP5.53
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanamide?
The IUPAC name of 3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanamide (CID 129114554) is 3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanamide.
What is the SMILES notation for 3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanamide?
The canonical SMILES for 3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanamide is C[C@H]1CC[C@H](c2ccccc2)S(O)(O)N1Cc1ccc(C2(CCC(N)=O)CCOCC2)cc1F.
What is the InChIKey of 3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanamide?
The InChIKey is YVTBZXAQRBHTNB-YADARESESA-N. The full InChI is InChI=1S/C26H35FN2O4S/c1-19-7-10-24(20-5-3-2-4-6-20)34(31,32)29(19)18-21-8-9-22(17-23(21)27)26(12-11-25(28)30)13-15-33-16-14-26/h2-6,8-9,17,19,24,31-32H,7,10-16,18H2,1H3,(H2,28,30)/t19-,24+/m0/s1.
What are the key properties of 3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanamide?
3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanamide has a molecular weight of 490.64 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanamide is sourced from PubChem (CID 129114554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).