N-[(3S)-3-cyanothiolan-3-yl]-3-fluoro-4-morpholin-4-ylbenzamide

C16H18FN3O2S — CID 95614712

IUPACN-[(3S)-3-cyanothiolan-3-yl]-3-fluoro-4-morpholin-4-ylbenzamide
SMILESN#C[C@@]1(NC(=O)c2ccc(N3CCOCC3)c(F)c2)CCSC1
InChIInChI=1S/C16H18FN3O2S/c17-13-9-12(1-2-14(13)20-4-6-22-7-5-20)15(21)19-16(10-18)3-8-23-11-16/h1-2,9H,3-8,11H2,(H,19,21)/t16-/m0/s1
InChIKeyVWVKTUNNIPENSF-INIZCTEOSA-N
MW335.40 g/mol
LogP1.79
Rot. Bonds3

About N-[(3S)-3-cyanothiolan-3-yl]-3-fluoro-4-morpholin-4-ylbenzamide

N-[(3S)-3-cyanothiolan-3-yl]-3-fluoro-4-morpholin-4-ylbenzamide (PubChem CID 95614712) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is N-[(3S)-3-cyanothiolan-3-yl]-3-fluoro-4-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-[(3S)-3-cyanothiolan-3-yl]-3-fluoro-4-morpholin-4-ylbenzamide
PubChem CID95614712
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC NameN-[(3S)-3-cyanothiolan-3-yl]-3-fluoro-4-morpholin-4-ylbenzamide
SMILESN#C[C@@]1(NC(=O)c2ccc(N3CCOCC3)c(F)c2)CCSC1
InChIInChI=1S/C16H18FN3O2S/c17-13-9-12(1-2-14(13)20-4-6-22-7-5-20)15(21)19-16(10-18)3-8-23-11-16/h1-2,9H,3-8,11H2,(H,19,21)/t16-/m0/s1
InChIKeyVWVKTUNNIPENSF-INIZCTEOSA-N
XLogP1.79
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-fluoro-4-morpholin-4-ylbenzoyl)amino]acetic acid
CID 119350129
N-(2-ethyl-2-hydroxybutyl)-3-fluoro-4-morpholin-4-ylbenzamide
CID 111463405
3-fluoro-N-(2-hydroxy-2,3-dimethylpentyl)-4-morpholin-4-ylbenzamide
CID 111463648
3-fluoro-N-[[2-(hydroxymethyl)phenyl]methyl]-4-morpholin-4-ylbenzamide
CID 111107185
1-(3-fluoro-4-morpholin-4-ylphenyl)butan-1-one
CID 723653
2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide
CID 54877568
3-fluoro-4-morpholin-4-yl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
CID 139007780
methyl 3-cyano-4-morpholin-4-ylbenzoate
CID 155293483
1-(3-fluoro-4-morpholin-4-ylphenyl)cyclopropane-1-carboxylic acid
CID 117416870
3-fluoro-N-(5-methyl-1-phenylpyrazol-4-yl)-4-morpholin-4-ylbenzamide
CID 99697779
3-fluoro-4-morpholin-4-yl-N-(2-pyrazol-1-ylethyl)benzamide
CID 138998487
N-(3-fluoro-4-morpholin-4-ylphenyl)-2-morpholin-4-ylpyridine-4-carboxamide
CID 46968940

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-cyanothiolan-3-yl]-3-fluoro-4-morpholin-4-ylbenzamide?
The IUPAC name of N-[(3S)-3-cyanothiolan-3-yl]-3-fluoro-4-morpholin-4-ylbenzamide (CID 95614712) is N-[(3S)-3-cyanothiolan-3-yl]-3-fluoro-4-morpholin-4-ylbenzamide.
What is the SMILES notation for N-[(3S)-3-cyanothiolan-3-yl]-3-fluoro-4-morpholin-4-ylbenzamide?
The canonical SMILES for N-[(3S)-3-cyanothiolan-3-yl]-3-fluoro-4-morpholin-4-ylbenzamide is N#C[C@@]1(NC(=O)c2ccc(N3CCOCC3)c(F)c2)CCSC1.
What is the InChIKey of N-[(3S)-3-cyanothiolan-3-yl]-3-fluoro-4-morpholin-4-ylbenzamide?
The InChIKey is VWVKTUNNIPENSF-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c17-13-9-12(1-2-14(13)20-4-6-22-7-5-20)15(21)19-16(10-18)3-8-23-11-16/h1-2,9H,3-8,11H2,(H,19,21)/t16-/m0/s1.
What are the key properties of N-[(3S)-3-cyanothiolan-3-yl]-3-fluoro-4-morpholin-4-ylbenzamide?
N-[(3S)-3-cyanothiolan-3-yl]-3-fluoro-4-morpholin-4-ylbenzamide has a molecular weight of 335.40 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-cyanothiolan-3-yl]-3-fluoro-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 95614712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).