(3S,6R)-2-[[2,5-difluoro-4-[(1S,4S,5S)-5-(1,2,4-triazol-4-yl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

C26H29F2N5O2S — CID 118222961

IUPAC(3S,6R)-2-[[2,5-difluoro-4-[(1S,4S,5S)-5-(1,2,4-triazol-4-yl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(N2C[C@@H]3C[C@H]2C[C@@H]3n2cnnc2)cc1F
InChIInChI=1S/C26H29F2N5O2S/c1-17-7-8-26(18-5-3-2-4-6-18)36(34,35)33(17)14-19-10-23(28)25(12-22(19)27)32-13-20-9-21(32)11-24(20)31-15-29-30-16-31/h2-6,10,12,15-17,20-21,24,26H,7-9,11,13-14H2,1H3/t17-,20-,21-,24-,26+/m0/s1
InChIKeyLDVCUQRTQNORBZ-JKVOBNRJSA-N
MW513.61 g/mol
LogP4.45
Rot. Bonds5

About (3S,6R)-2-[[2,5-difluoro-4-[(1S,4S,5S)-5-(1,2,4-triazol-4-yl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

(3S,6R)-2-[[2,5-difluoro-4-[(1S,4S,5S)-5-(1,2,4-triazol-4-yl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (PubChem CID 118222961) has the molecular formula C26H29F2N5O2S and a molecular weight of 513.61 g/mol. Its IUPAC name is (3S,6R)-2-[[2,5-difluoro-4-[(1S,4S,5S)-5-(1,2,4-triazol-4-yl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3S,6R)-2-[[2,5-difluoro-4-[(1S,4S,5S)-5-(1,2,4-triazol-4-yl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
PubChem CID118222961
Molecular FormulaC26H29F2N5O2S
Molecular Weight513.61 g/mol
Exact Mass513.20
IUPAC Name(3S,6R)-2-[[2,5-difluoro-4-[(1S,4S,5S)-5-(1,2,4-triazol-4-yl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(N2C[C@@H]3C[C@H]2C[C@@H]3n2cnnc2)cc1F
InChIInChI=1S/C26H29F2N5O2S/c1-17-7-8-26(18-5-3-2-4-6-18)36(34,35)33(17)14-19-10-23(28)25(12-22(19)27)32-13-20-9-21(32)11-24(20)31-15-29-30-16-31/h2-6,10,12,15-17,20-21,24,26H,7-9,11,13-14H2,1H3/t17-,20-,21-,24-,26+/m0/s1
InChIKeyLDVCUQRTQNORBZ-JKVOBNRJSA-N
XLogP4.45
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,6R)-2-[[2,5-difluoro-4-[(1S,4S,5S)-5-(1,2,4-triazol-4-yl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-[[2,5-difluoro-4-[(1S,4S,5S)-5-(1,2,4-triazol-4-yl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The IUPAC name of (3S,6R)-2-[[2,5-difluoro-4-[(1S,4S,5S)-5-(1,2,4-triazol-4-yl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (CID 118222961) is (3S,6R)-2-[[2,5-difluoro-4-[(1S,4S,5S)-5-(1,2,4-triazol-4-yl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.
What is the SMILES notation for (3S,6R)-2-[[2,5-difluoro-4-[(1S,4S,5S)-5-(1,2,4-triazol-4-yl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The canonical SMILES for (3S,6R)-2-[[2,5-difluoro-4-[(1S,4S,5S)-5-(1,2,4-triazol-4-yl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(N2C[C@@H]3C[C@H]2C[C@@H]3n2cnnc2)cc1F.
What is the InChIKey of (3S,6R)-2-[[2,5-difluoro-4-[(1S,4S,5S)-5-(1,2,4-triazol-4-yl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The InChIKey is LDVCUQRTQNORBZ-JKVOBNRJSA-N. The full InChI is InChI=1S/C26H29F2N5O2S/c1-17-7-8-26(18-5-3-2-4-6-18)36(34,35)33(17)14-19-10-23(28)25(12-22(19)27)32-13-20-9-21(32)11-24(20)31-15-29-30-16-31/h2-6,10,12,15-17,20-21,24,26H,7-9,11,13-14H2,1H3/t17-,20-,21-,24-,26+/m0/s1.
What are the key properties of (3S,6R)-2-[[2,5-difluoro-4-[(1S,4S,5S)-5-(1,2,4-triazol-4-yl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
(3S,6R)-2-[[2,5-difluoro-4-[(1S,4S,5S)-5-(1,2,4-triazol-4-yl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide has a molecular weight of 513.61 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-[[2,5-difluoro-4-[(1S,4S,5S)-5-(1,2,4-triazol-4-yl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is sourced from PubChem (CID 118222961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).