N-[(3R)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)propanamide

C14H14F2N2OS — CID 94817918

IUPACN-[(3R)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)propanamide
SMILESN#C[C@]1(NC(=O)CCc2cc(F)ccc2F)CCSC1
InChIInChI=1S/C14H14F2N2OS/c15-11-2-3-12(16)10(7-11)1-4-13(19)18-14(8-17)5-6-20-9-14/h2-3,7H,1,4-6,9H2,(H,18,19)/t14-/m1/s1
InChIKeyUBBXCVVKRJAYEG-CQSZACIVSA-N
MW296.34 g/mol
LogP2.41
Rot. Bonds4

About N-[(3R)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)propanamide

N-[(3R)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)propanamide (PubChem CID 94817918) has the molecular formula C14H14F2N2OS and a molecular weight of 296.34 g/mol. Its IUPAC name is N-[(3R)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)propanamide.

Molecular Properties

Compound NameN-[(3R)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)propanamide
PubChem CID94817918
Molecular FormulaC14H14F2N2OS
Molecular Weight296.34 g/mol
Exact Mass296.08
IUPAC NameN-[(3R)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)propanamide
SMILESN#C[C@]1(NC(=O)CCc2cc(F)ccc2F)CCSC1
InChIInChI=1S/C14H14F2N2OS/c15-11-2-3-12(16)10(7-11)1-4-13(19)18-14(8-17)5-6-20-9-14/h2-3,7H,1,4-6,9H2,(H,18,19)/t14-/m1/s1
InChIKeyUBBXCVVKRJAYEG-CQSZACIVSA-N
XLogP2.41
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)propanamide?
The IUPAC name of N-[(3R)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)propanamide (CID 94817918) is N-[(3R)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)propanamide.
What is the SMILES notation for N-[(3R)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)propanamide?
The canonical SMILES for N-[(3R)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)propanamide is N#C[C@]1(NC(=O)CCc2cc(F)ccc2F)CCSC1.
What is the InChIKey of N-[(3R)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)propanamide?
The InChIKey is UBBXCVVKRJAYEG-CQSZACIVSA-N. The full InChI is InChI=1S/C14H14F2N2OS/c15-11-2-3-12(16)10(7-11)1-4-13(19)18-14(8-17)5-6-20-9-14/h2-3,7H,1,4-6,9H2,(H,18,19)/t14-/m1/s1.
What are the key properties of N-[(3R)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)propanamide?
N-[(3R)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)propanamide has a molecular weight of 296.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)propanamide is sourced from PubChem (CID 94817918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).