(2S)-2-ethylsulfanyl-N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-3-methylbutanamide

C15H20FN5OS — CID 95616798

IUPAC(2S)-2-ethylsulfanyl-N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-3-methylbutanamide
SMILESCCS[C@H](C(=O)Nc1cc(-n2nnnc2C)ccc1F)C(C)C
InChIInChI=1S/C15H20FN5OS/c1-5-23-14(9(2)3)15(22)17-13-8-11(6-7-12(13)16)21-10(4)18-19-20-21/h6-9,14H,5H2,1-4H3,(H,17,22)/t14-/m0/s1
InChIKeyVURYGDMLMGVRSH-AWEZNQCLSA-N
MW337.42 g/mol
LogP2.83
Rot. Bonds6

About (2S)-2-ethylsulfanyl-N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-3-methylbutanamide

(2S)-2-ethylsulfanyl-N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-3-methylbutanamide (PubChem CID 95616798) has the molecular formula C15H20FN5OS and a molecular weight of 337.42 g/mol. Its IUPAC name is (2S)-2-ethylsulfanyl-N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-ethylsulfanyl-N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-3-methylbutanamide
PubChem CID95616798
Molecular FormulaC15H20FN5OS
Molecular Weight337.42 g/mol
Exact Mass337.14
IUPAC Name(2S)-2-ethylsulfanyl-N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-3-methylbutanamide
SMILESCCS[C@H](C(=O)Nc1cc(-n2nnnc2C)ccc1F)C(C)C
InChIInChI=1S/C15H20FN5OS/c1-5-23-14(9(2)3)15(22)17-13-8-11(6-7-12(13)16)21-10(4)18-19-20-21/h6-9,14H,5H2,1-4H3,(H,17,22)/t14-/m0/s1
InChIKeyVURYGDMLMGVRSH-AWEZNQCLSA-N
XLogP2.83
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 56571805
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]acetamide
CID 56568252
N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-2-methyl-5-(methylsulfamoyl)benzamide
CID 56571773
N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-4-[(1-methylimidazol-2-yl)methoxy]benzamide
CID 56568506
2,4-difluoro-N-[3-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]-3-oxopropyl]benzamide
CID 56568481
N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 56585656
1-[(2-chlorophenyl)methyl]-N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 56532719
N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 56571740
N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 56532813
2-(2,4-dimethylphenyl)-N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-5-methyltriazole-4-carboxamide
CID 56568386
4-(4-chlorophenyl)-N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]oxane-4-carboxamide
CID 56568346
N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 56568228

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethylsulfanyl-N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-ethylsulfanyl-N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-3-methylbutanamide (CID 95616798) is (2S)-2-ethylsulfanyl-N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-ethylsulfanyl-N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-ethylsulfanyl-N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-3-methylbutanamide is CCS[C@H](C(=O)Nc1cc(-n2nnnc2C)ccc1F)C(C)C.
What is the InChIKey of (2S)-2-ethylsulfanyl-N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-3-methylbutanamide?
The InChIKey is VURYGDMLMGVRSH-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20FN5OS/c1-5-23-14(9(2)3)15(22)17-13-8-11(6-7-12(13)16)21-10(4)18-19-20-21/h6-9,14H,5H2,1-4H3,(H,17,22)/t14-/m0/s1.
What are the key properties of (2S)-2-ethylsulfanyl-N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-3-methylbutanamide?
(2S)-2-ethylsulfanyl-N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-3-methylbutanamide has a molecular weight of 337.42 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethylsulfanyl-N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 95616798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).