4-[4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile

C24H28N2OS — CID 144883505

IUPAC4-[4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile
SMILESC[C@H]1CCC(c2ccccc2)SN1Cc1ccc(C2(C#N)CCOCC2)cc1
InChIInChI=1S/C24H28N2OS/c1-19-7-12-23(21-5-3-2-4-6-21)28-26(19)17-20-8-10-22(11-9-20)24(18-25)13-15-27-16-14-24/h2-6,8-11,19,23H,7,12-17H2,1H3/t19-,23?/m0/s1
InChIKeyORJSEESOGGETBE-HSTJUUNISA-N
MW392.57 g/mol
LogP5.63
Rot. Bonds4

About 4-[4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile

4-[4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile (PubChem CID 144883505) has the molecular formula C24H28N2OS and a molecular weight of 392.57 g/mol. Its IUPAC name is 4-[4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile
PubChem CID144883505
Molecular FormulaC24H28N2OS
Molecular Weight392.57 g/mol
Exact Mass392.19
IUPAC Name4-[4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile
SMILESC[C@H]1CCC(c2ccccc2)SN1Cc1ccc(C2(C#N)CCOCC2)cc1
InChIInChI=1S/C24H28N2OS/c1-19-7-12-23(21-5-3-2-4-6-21)28-26(19)17-20-8-10-22(11-9-20)24(18-25)13-15-27-16-14-24/h2-6,8-11,19,23H,7,12-17H2,1H3/t19-,23?/m0/s1
InChIKeyORJSEESOGGETBE-HSTJUUNISA-N
XLogP5.63
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile?
The IUPAC name of 4-[4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile (CID 144883505) is 4-[4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile is C[C@H]1CCC(c2ccccc2)SN1Cc1ccc(C2(C#N)CCOCC2)cc1.
What is the InChIKey of 4-[4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile?
The InChIKey is ORJSEESOGGETBE-HSTJUUNISA-N. The full InChI is InChI=1S/C24H28N2OS/c1-19-7-12-23(21-5-3-2-4-6-21)28-26(19)17-20-8-10-22(11-9-20)24(18-25)13-15-27-16-14-24/h2-6,8-11,19,23H,7,12-17H2,1H3/t19-,23?/m0/s1.
What are the key properties of 4-[4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile?
4-[4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile has a molecular weight of 392.57 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile is sourced from PubChem (CID 144883505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).