3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]prop-2-enenitrile

C26H29FN2O3S — CID 123285050

IUPAC3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]prop-2-enenitrile
SMILESCC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C=CC#N)CCOCC2)cc1F
InChIInChI=1S/C26H29FN2O3S/c1-20-8-11-25(21-6-3-2-4-7-21)33(30,31)29(20)19-22-9-10-23(18-24(22)27)26(12-5-15-28)13-16-32-17-14-26/h2-7,9-10,12,18,20,25H,8,11,13-14,16-17,19H2,1H3
InChIKeyNLMRUQQZLANWTO-UHFFFAOYSA-N
MW468.59 g/mol
LogP5.01
Rot. Bonds5

About 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]prop-2-enenitrile

3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]prop-2-enenitrile (PubChem CID 123285050) has the molecular formula C26H29FN2O3S and a molecular weight of 468.59 g/mol. Its IUPAC name is 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]prop-2-enenitrile
PubChem CID123285050
Molecular FormulaC26H29FN2O3S
Molecular Weight468.59 g/mol
Exact Mass468.19
IUPAC Name3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]prop-2-enenitrile
SMILESCC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C=CC#N)CCOCC2)cc1F
InChIInChI=1S/C26H29FN2O3S/c1-20-8-11-25(21-6-3-2-4-7-21)33(30,31)29(20)19-22-9-10-23(18-24(22)27)26(12-5-15-28)13-16-32-17-14-26/h2-7,9-10,12,18,20,25H,8,11,13-14,16-17,19H2,1H3
InChIKeyNLMRUQQZLANWTO-UHFFFAOYSA-N
XLogP5.01
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US9751873, Example 113
CID 118222938
US9751873, Example 100
CID 118222980
US9751873, Example 121
CID 118222992
US9751873, Example 116
CID 118223056
US9751873, Example 57
CID 118223097
US9751873, Example 135
CID 118223122
US9751873, Example 128
CID 118223127
US9751873, Example 101
CID 118223159
4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]benzonitrile
CID 117796430
(3S,6R)-2-[[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 118222989
8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 118225297
3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanamide
CID 118232466

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]prop-2-enenitrile?
The IUPAC name of 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]prop-2-enenitrile (CID 123285050) is 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]prop-2-enenitrile?
The canonical SMILES for 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]prop-2-enenitrile is CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C=CC#N)CCOCC2)cc1F.
What is the InChIKey of 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]prop-2-enenitrile?
The InChIKey is NLMRUQQZLANWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3S/c1-20-8-11-25(21-6-3-2-4-7-21)33(30,31)29(20)19-22-9-10-23(18-24(22)27)26(12-5-15-28)13-16-32-17-14-26/h2-7,9-10,12,18,20,25H,8,11,13-14,16-17,19H2,1H3.
What are the key properties of 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]prop-2-enenitrile?
3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]prop-2-enenitrile has a molecular weight of 468.59 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]prop-2-enenitrile is sourced from PubChem (CID 123285050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).