8-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile

C27H31FN2O2S — CID 139542401

IUPAC8-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESC[C@H]1CCC(c2ccccc2)SN1Cc1ccc(C2(C#N)CCC3(CC2)OCCO3)cc1F
InChIInChI=1S/C27H31FN2O2S/c1-20-7-10-25(21-5-3-2-4-6-21)33-30(20)18-22-8-9-23(17-24(22)28)26(19-29)11-13-27(14-12-26)31-15-16-32-27/h2-6,8-9,17,20,25H,7,10-16,18H2,1H3/t20-,25?/m0/s1
InChIKeyWHTNOVQSZXMLBT-JINQPTGOSA-N
MW466.62 g/mol
LogP6.28
Rot. Bonds4

About 8-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile

8-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile (PubChem CID 139542401) has the molecular formula C27H31FN2O2S and a molecular weight of 466.62 g/mol. Its IUPAC name is 8-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile.

Molecular Properties

Compound Name8-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
PubChem CID139542401
Molecular FormulaC27H31FN2O2S
Molecular Weight466.62 g/mol
Exact Mass466.21
IUPAC Name8-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESC[C@H]1CCC(c2ccccc2)SN1Cc1ccc(C2(C#N)CCC3(CC2)OCCO3)cc1F
InChIInChI=1S/C27H31FN2O2S/c1-20-7-10-25(21-5-3-2-4-6-21)33-30(20)18-22-8-9-23(17-24(22)28)26(19-29)11-13-27(14-12-26)31-15-16-32-27/h2-6,8-9,17,20,25H,7,10-16,18H2,1H3/t20-,25?/m0/s1
InChIKeyWHTNOVQSZXMLBT-JINQPTGOSA-N
XLogP6.28
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile 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

8-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 118225296
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]propanenitrile
CID 118232468
2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile
CID 118232485
1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile
CID 118232761
1-[3-Fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile
CID 123183305
2-[4-[3-Fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetonitrile
CID 123389636
3-[4-[3-Fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]propanenitrile
CID 123562690
8-[3-Fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 123944994
4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile
CID 129114765
3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile
CID 129114819
1-[4-[(1,1-Dihydroxy-3-methyl-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]-4-hydroxycyclohexane-1-carbonitrile
CID 129114828

Frequently Asked Questions

What is the IUPAC name of 8-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The IUPAC name of 8-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile (CID 139542401) is 8-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile.
What is the SMILES notation for 8-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The canonical SMILES for 8-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile is C[C@H]1CCC(c2ccccc2)SN1Cc1ccc(C2(C#N)CCC3(CC2)OCCO3)cc1F.
What is the InChIKey of 8-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The InChIKey is WHTNOVQSZXMLBT-JINQPTGOSA-N. The full InChI is InChI=1S/C27H31FN2O2S/c1-20-7-10-25(21-5-3-2-4-6-21)33-30(20)18-22-8-9-23(17-24(22)28)26(19-29)11-13-27(14-12-26)31-15-16-32-27/h2-6,8-9,17,20,25H,7,10-16,18H2,1H3/t20-,25?/m0/s1.
What are the key properties of 8-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
8-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile has a molecular weight of 466.62 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile is sourced from PubChem (CID 139542401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).