N-[(3S)-3-cyanothiolan-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C15H11F3N4O2S — CID 100675982

IUPACN-[(3S)-3-cyanothiolan-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESN#C[C@@]1(NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)CCSC1
InChIInChI=1S/C15H11F3N4O2S/c16-15(17,18)13-20-11(22-24-13)9-1-3-10(4-2-9)12(23)21-14(7-19)5-6-25-8-14/h1-4H,5-6,8H2,(H,21,23)/t14-/m0/s1
InChIKeyIFVSNWYDYFJBEA-AWEZNQCLSA-N
MW368.34 g/mol
LogP2.88
Rot. Bonds3

About N-[(3S)-3-cyanothiolan-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[(3S)-3-cyanothiolan-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 100675982) has the molecular formula C15H11F3N4O2S and a molecular weight of 368.34 g/mol. Its IUPAC name is N-[(3S)-3-cyanothiolan-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3S)-3-cyanothiolan-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID100675982
Molecular FormulaC15H11F3N4O2S
Molecular Weight368.34 g/mol
Exact Mass368.06
IUPAC NameN-[(3S)-3-cyanothiolan-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESN#C[C@@]1(NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)CCSC1
InChIInChI=1S/C15H11F3N4O2S/c16-15(17,18)13-20-11(22-24-13)9-1-3-10(4-2-9)12(23)21-14(7-19)5-6-25-8-14/h1-4H,5-6,8H2,(H,21,23)/t14-/m0/s1
InChIKeyIFVSNWYDYFJBEA-AWEZNQCLSA-N
XLogP2.88
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-3-cyanothiolan-3-yl]-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)benzamide
CID 96534587
1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]cyclobutane-1-carboxylic acid
CID 120530908
N-cyclobutyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230838
N-cyclopropyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230960
N'-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzohydrazide
CID 130442122
N-cyclooctyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489709
1-fluoro-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxamide
CID 134366998
N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230893
N-naphthalen-2-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 175248067
N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 86777420
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]thiane-4-carboxamide
CID 151555059
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-cyanothiolan-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-[(3S)-3-cyanothiolan-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 100675982) is N-[(3S)-3-cyanothiolan-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-[(3S)-3-cyanothiolan-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-[(3S)-3-cyanothiolan-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is N#C[C@@]1(NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)CCSC1.
What is the InChIKey of N-[(3S)-3-cyanothiolan-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is IFVSNWYDYFJBEA-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H11F3N4O2S/c16-15(17,18)13-20-11(22-24-13)9-1-3-10(4-2-9)12(23)21-14(7-19)5-6-25-8-14/h1-4H,5-6,8H2,(H,21,23)/t14-/m0/s1.
What are the key properties of N-[(3S)-3-cyanothiolan-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-[(3S)-3-cyanothiolan-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 368.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-cyanothiolan-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 100675982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).