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

C17H23FN2O5S — CID 118232689

IUPAC1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carboxamide
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1ccc(C2(C(N)=O)CC(O)(O)C2)cc1F
InChIInChI=1S/C17H23FN2O5S/c1-11-3-2-6-26(24,25)20(11)8-12-4-5-13(7-14(12)18)16(15(19)21)9-17(22,23)10-16/h4-5,7,11,22-23H,2-3,6,8-10H2,1H3,(H2,19,21)/t11-/m0/s1
InChIKeyJSEOOXDVDWKDQS-NSHDSACASA-N
MW386.45 g/mol
LogP0.34
Rot. Bonds4

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

1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carboxamide (PubChem CID 118232689) has the molecular formula C17H23FN2O5S and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carboxamide
PubChem CID118232689
Molecular FormulaC17H23FN2O5S
Molecular Weight386.45 g/mol
Exact Mass386.13
IUPAC Name1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carboxamide
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1ccc(C2(C(N)=O)CC(O)(O)C2)cc1F
InChIInChI=1S/C17H23FN2O5S/c1-11-3-2-6-26(24,25)20(11)8-12-4-5-13(7-14(12)18)16(15(19)21)9-17(22,23)10-16/h4-5,7,11,22-23H,2-3,6,8-10H2,1H3,(H2,19,21)/t11-/m0/s1
InChIKeyJSEOOXDVDWKDQS-NSHDSACASA-N
XLogP0.34
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.34
H-Bond Donors ≤ 53
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 130
CID 118223131
4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
CID 118232500
N-(2,2-dimethylpropyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
CID 118232526
1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carbonitrile
CID 118232577
1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3-oxocyclobutane-1-carboxamide
CID 118232604
1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide
CID 118232605
1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-difluorocyclobutane-1-carboxamide
CID 118232606
4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxypropyl)oxane-4-carboxamide
CID 118232665
1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide
CID 118232680
4-[3-Fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxamide
CID 123153415
3-[2,5-Difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxybutanamide
CID 123447467
4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-(3-hydroxypropyl)oxane-4-carboxamide
CID 123670414

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-carboxamide?
The IUPAC name of 1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carboxamide (CID 118232689) is 1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carboxamide.
What is the SMILES notation for 1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carboxamide?
The canonical SMILES for 1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carboxamide is C[C@H]1CCCS(=O)(=O)N1Cc1ccc(C2(C(N)=O)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-carboxamide?
The InChIKey is JSEOOXDVDWKDQS-NSHDSACASA-N. The full InChI is InChI=1S/C17H23FN2O5S/c1-11-3-2-6-26(24,25)20(11)8-12-4-5-13(7-14(12)18)16(15(19)21)9-17(22,23)10-16/h4-5,7,11,22-23H,2-3,6,8-10H2,1H3,(H2,19,21)/t11-/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-carboxamide?
1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carboxamide has a molecular weight of 386.45 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 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-carboxamide is sourced from PubChem (CID 118232689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).