1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carbonitrile

C17H21FN2O4S — CID 118232577

IUPAC1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carbonitrile
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1ccc(C2(C#N)CC(O)(O)C2)cc1F
InChIInChI=1S/C17H21FN2O4S/c1-12-3-2-6-25(23,24)20(12)8-13-4-5-14(7-15(13)18)16(11-19)9-17(21,22)10-16/h4-5,7,12,21-22H,2-3,6,8-10H2,1H3/t12-/m0/s1
InChIKeyXIFBMRIKNZXBMO-LBPRGKRZSA-N
MW368.43 g/mol
LogP1.38
Rot. Bonds3

About 1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carbonitrile

1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carbonitrile (PubChem CID 118232577) has the molecular formula C17H21FN2O4S and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carbonitrile
PubChem CID118232577
Molecular FormulaC17H21FN2O4S
Molecular Weight368.43 g/mol
Exact Mass368.12
IUPAC Name1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carbonitrile
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1ccc(C2(C#N)CC(O)(O)C2)cc1F
InChIInChI=1S/C17H21FN2O4S/c1-12-3-2-6-25(23,24)20(12)8-13-4-5-14(7-15(13)18)16(11-19)9-17(21,22)10-16/h4-5,7,12,21-22H,2-3,6,8-10H2,1H3/t12-/m0/s1
InChIKeyXIFBMRIKNZXBMO-LBPRGKRZSA-N
XLogP1.38
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

US9751873, Example 121
CID 118222992
US9751873, Example 128
CID 118223127
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
2-[3-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-yl]ethanol
CID 118232537
4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile
CID 118232683
1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile
CID 118232684
3,3-difluoro-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carbonitrile
CID 118232686
1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carboxamide
CID 118232689
1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile
CID 118232761
3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile
CID 118232787
1-[3-Fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile
CID 123183305

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carbonitrile?
The IUPAC name of 1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carbonitrile (CID 118232577) is 1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carbonitrile?
The canonical SMILES for 1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carbonitrile is C[C@H]1CCCS(=O)(=O)N1Cc1ccc(C2(C#N)CC(O)(O)C2)cc1F.
What is the InChIKey of 1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carbonitrile?
The InChIKey is XIFBMRIKNZXBMO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21FN2O4S/c1-12-3-2-6-25(23,24)20(12)8-13-4-5-14(7-15(13)18)16(11-19)9-17(21,22)10-16/h4-5,7,12,21-22H,2-3,6,8-10H2,1H3/t12-/m0/s1.
What are the key properties of 1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carbonitrile?
1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carbonitrile has a molecular weight of 368.43 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carbonitrile is sourced from PubChem (CID 118232577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).