3-ethenyl-2-[[2-fluoro-4-[3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide

C26H29F2N5O2S — CID 123722243

IUPAC3-ethenyl-2-[[2-fluoro-4-[3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide
SMILESC=CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCC(n3cnnc3)C(F)C2)cc1F
InChIInChI=1S/C26H29F2N5O2S/c1-2-21-10-11-26(19-6-4-3-5-7-19)36(34,35)33(21)15-20-8-9-22(14-23(20)27)31-13-12-25(24(28)16-31)32-17-29-30-18-32/h2-9,14,17-18,21,24-26H,1,10-13,15-16H2
InChIKeyYWQHEHONDAPRQQ-UHFFFAOYSA-N
MW513.61 g/mol
LogP4.43
Rot. Bonds6

About 3-ethenyl-2-[[2-fluoro-4-[3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide

3-ethenyl-2-[[2-fluoro-4-[3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide (PubChem CID 123722243) has the molecular formula C26H29F2N5O2S and a molecular weight of 513.61 g/mol. Its IUPAC name is 3-ethenyl-2-[[2-fluoro-4-[3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide.

Molecular Properties

Compound Name3-ethenyl-2-[[2-fluoro-4-[3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide
PubChem CID123722243
Molecular FormulaC26H29F2N5O2S
Molecular Weight513.61 g/mol
Exact Mass513.20
IUPAC Name3-ethenyl-2-[[2-fluoro-4-[3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide
SMILESC=CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCC(n3cnnc3)C(F)C2)cc1F
InChIInChI=1S/C26H29F2N5O2S/c1-2-21-10-11-26(19-6-4-3-5-7-19)36(34,35)33(21)15-20-8-9-22(14-23(20)27)31-13-12-25(24(28)16-31)32-17-29-30-18-32/h2-9,14,17-18,21,24-26H,1,10-13,15-16H2
InChIKeyYWQHEHONDAPRQQ-UHFFFAOYSA-N
XLogP4.43
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R)-1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol
CID 118223168
methyl (3R,4R)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate
CID 118223088
[(3R,4S)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(4H-pyrazol-4-yl)piperidin-3-yl]methanol
CID 118230683
2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 118223155
2-[[2-fluoro-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 118223095
(3S,6R)-2-[[2,5-difluoro-4-[(1R,5S)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-3-ethyl-6-phenylthiazinane 1,1-dioxide
CID 91824144
2-[[2-fluoro-4-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 123192792
(2R)-4-acetyl-1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazine-2-carboxamide
CID 72948174
1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]-2-methylsulfonylethanone
CID 157170558
1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carbonitrile
CID 118225252
2-[[4-(4-ethylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-phenyl-3λ6-thia-2-azabicyclo[4.1.1]octane 3,3-dioxide
CID 122684356
methyl (4R)-1-[4-[(1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate
CID 118223039

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2-[[2-fluoro-4-[3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide?
The IUPAC name of 3-ethenyl-2-[[2-fluoro-4-[3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide (CID 123722243) is 3-ethenyl-2-[[2-fluoro-4-[3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide.
What is the SMILES notation for 3-ethenyl-2-[[2-fluoro-4-[3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide?
The canonical SMILES for 3-ethenyl-2-[[2-fluoro-4-[3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide is C=CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCC(n3cnnc3)C(F)C2)cc1F.
What is the InChIKey of 3-ethenyl-2-[[2-fluoro-4-[3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide?
The InChIKey is YWQHEHONDAPRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O2S/c1-2-21-10-11-26(19-6-4-3-5-7-19)36(34,35)33(21)15-20-8-9-22(14-23(20)27)31-13-12-25(24(28)16-31)32-17-29-30-18-32/h2-9,14,17-18,21,24-26H,1,10-13,15-16H2.
What are the key properties of 3-ethenyl-2-[[2-fluoro-4-[3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide?
3-ethenyl-2-[[2-fluoro-4-[3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide has a molecular weight of 513.61 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-[[2-fluoro-4-[3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide is sourced from PubChem (CID 123722243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).