2-amino-N-(1-cyanocyclopropyl)-3-(5,6-difluoro-1,3-benzoxazol-2-yl)propanamide

C14H12F2N4O2 — CID 174199882

IUPAC2-amino-N-(1-cyanocyclopropyl)-3-(5,6-difluoro-1,3-benzoxazol-2-yl)propanamide
SMILESN#CC1(NC(=O)C(N)Cc2nc3cc(F)c(F)cc3o2)CC1
InChIInChI=1S/C14H12F2N4O2/c15-7-3-10-11(4-8(7)16)22-12(19-10)5-9(18)13(21)20-14(6-17)1-2-14/h3-4,9H,1-2,5,18H2,(H,20,21)
InChIKeyWWEFCOLFRQCEKO-UHFFFAOYSA-N
MW306.27 g/mol
LogP1.15
Rot. Bonds4

About 2-amino-N-(1-cyanocyclopropyl)-3-(5,6-difluoro-1,3-benzoxazol-2-yl)propanamide

2-amino-N-(1-cyanocyclopropyl)-3-(5,6-difluoro-1,3-benzoxazol-2-yl)propanamide (PubChem CID 174199882) has the molecular formula C14H12F2N4O2 and a molecular weight of 306.27 g/mol. Its IUPAC name is 2-amino-N-(1-cyanocyclopropyl)-3-(5,6-difluoro-1,3-benzoxazol-2-yl)propanamide.

Molecular Properties

Compound Name2-amino-N-(1-cyanocyclopropyl)-3-(5,6-difluoro-1,3-benzoxazol-2-yl)propanamide
PubChem CID174199882
Molecular FormulaC14H12F2N4O2
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Name2-amino-N-(1-cyanocyclopropyl)-3-(5,6-difluoro-1,3-benzoxazol-2-yl)propanamide
SMILESN#CC1(NC(=O)C(N)Cc2nc3cc(F)c(F)cc3o2)CC1
InChIInChI=1S/C14H12F2N4O2/c15-7-3-10-11(4-8(7)16)22-12(19-10)5-9(18)13(21)20-14(6-17)1-2-14/h3-4,9H,1-2,5,18H2,(H,20,21)
InChIKeyWWEFCOLFRQCEKO-UHFFFAOYSA-N
XLogP1.15
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(4-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide
CID 174200395
2-amino-3-(7-cyano-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide
CID 175454978
(2R)-2-amino-3-benzo[f][1,3]benzoxazol-2-ylpropanoic acid
CID 22819556
N-(1-cyanocyclopropyl)-4,5-difluoro-2-iodobenzamide
CID 71969796
(2S)-2-[(8-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 166677107
1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-2-amine
CID 82720461
3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide
CID 170452492
2-(2,2-dimethylpropyl)-5,6-difluoro-1,3-benzoxazole
CID 82231164
1-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]cyclohexan-1-amine
CID 82720037
N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)-2-formamidopropanamide
CID 119040523
N-(1-cyanocyclopropyl)-2-fluoro-3-methylbutanamide
CID 130694532
(2S)-N-(1-cyanocyclopropyl)-2-(difluoromethyl)butanediamide
CID 173137996

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1-cyanocyclopropyl)-3-(5,6-difluoro-1,3-benzoxazol-2-yl)propanamide?
The IUPAC name of 2-amino-N-(1-cyanocyclopropyl)-3-(5,6-difluoro-1,3-benzoxazol-2-yl)propanamide (CID 174199882) is 2-amino-N-(1-cyanocyclopropyl)-3-(5,6-difluoro-1,3-benzoxazol-2-yl)propanamide.
What is the SMILES notation for 2-amino-N-(1-cyanocyclopropyl)-3-(5,6-difluoro-1,3-benzoxazol-2-yl)propanamide?
The canonical SMILES for 2-amino-N-(1-cyanocyclopropyl)-3-(5,6-difluoro-1,3-benzoxazol-2-yl)propanamide is N#CC1(NC(=O)C(N)Cc2nc3cc(F)c(F)cc3o2)CC1.
What is the InChIKey of 2-amino-N-(1-cyanocyclopropyl)-3-(5,6-difluoro-1,3-benzoxazol-2-yl)propanamide?
The InChIKey is WWEFCOLFRQCEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N4O2/c15-7-3-10-11(4-8(7)16)22-12(19-10)5-9(18)13(21)20-14(6-17)1-2-14/h3-4,9H,1-2,5,18H2,(H,20,21).
What are the key properties of 2-amino-N-(1-cyanocyclopropyl)-3-(5,6-difluoro-1,3-benzoxazol-2-yl)propanamide?
2-amino-N-(1-cyanocyclopropyl)-3-(5,6-difluoro-1,3-benzoxazol-2-yl)propanamide has a molecular weight of 306.27 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1-cyanocyclopropyl)-3-(5,6-difluoro-1,3-benzoxazol-2-yl)propanamide is sourced from PubChem (CID 174199882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).