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

C25H29FN4O3S — CID 123192792

IUPAC2-[[2-fluoro-4-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESCC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCC(c3ncon3)CC2)cc1F
InChIInChI=1S/C25H29FN4O3S/c1-18-7-10-24(19-5-3-2-4-6-19)34(31,32)30(18)16-21-8-9-22(15-23(21)26)29-13-11-20(12-14-29)25-27-17-33-28-25/h2-6,8-9,15,17-18,20,24H,7,10-14,16H2,1H3
InChIKeyYQPYXXNADQFNKM-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.65
Rot. Bonds5

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

2-[[2-fluoro-4-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (PubChem CID 123192792) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[[2-fluoro-4-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.

Molecular Properties

Compound Name2-[[2-fluoro-4-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
PubChem CID123192792
Molecular FormulaC25H29FN4O3S
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC Name2-[[2-fluoro-4-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESCC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCC(c3ncon3)CC2)cc1F
InChIInChI=1S/C25H29FN4O3S/c1-18-7-10-24(19-5-3-2-4-6-19)34(31,32)30(18)16-21-8-9-22(15-23(21)26)29-13-11-20(12-14-29)25-27-17-33-28-25/h2-6,8-9,15,17-18,20,24H,7,10-14,16H2,1H3
InChIKeyYQPYXXNADQFNKM-UHFFFAOYSA-N
XLogP4.65
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The IUPAC name of 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) is 2-[[2-fluoro-4-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.
What is the SMILES notation for 2-[[2-fluoro-4-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The canonical SMILES for 2-[[2-fluoro-4-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCC(c3ncon3)CC2)cc1F.
What is the InChIKey of 2-[[2-fluoro-4-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The InChIKey is YQPYXXNADQFNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-18-7-10-24(19-5-3-2-4-6-19)34(31,32)30(18)16-21-8-9-22(15-23(21)26)29-13-11-20(12-14-29)25-27-17-33-28-25/h2-6,8-9,15,17-18,20,24H,7,10-14,16H2,1H3.
What are the key properties of 2-[[2-fluoro-4-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
2-[[2-fluoro-4-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide has a molecular weight of 484.60 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is sourced from PubChem (CID 123192792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).