5-[3-[[(1S)-1-(3-aminocyclobutyl)ethyl]amino]-4-chloro-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one

C14H16ClFN4O2 — CID 156761019

IUPAC5-[3-[[(1S)-1-(3-aminocyclobutyl)ethyl]amino]-4-chloro-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one
SMILESC[C@H](Nc1cc(-c2n[nH]c(=O)o2)cc(F)c1Cl)C1CC(N)C1
InChIInChI=1S/C14H16ClFN4O2/c1-6(7-2-9(17)3-7)18-11-5-8(4-10(16)12(11)15)13-19-20-14(21)22-13/h4-7,9,18H,2-3,17H2,1H3,(H,20,21)/t6-,7?,9?/m0/s1
InChIKeyLCYXQGPIGKZWEQ-PTNSZRNDSA-N
MW326.76 g/mol
LogP2.36
Rot. Bonds4

About 5-[3-[[(1S)-1-(3-aminocyclobutyl)ethyl]amino]-4-chloro-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one

5-[3-[[(1S)-1-(3-aminocyclobutyl)ethyl]amino]-4-chloro-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 156761019) has the molecular formula C14H16ClFN4O2 and a molecular weight of 326.76 g/mol. Its IUPAC name is 5-[3-[[(1S)-1-(3-aminocyclobutyl)ethyl]amino]-4-chloro-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[3-[[(1S)-1-(3-aminocyclobutyl)ethyl]amino]-4-chloro-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID156761019
Molecular FormulaC14H16ClFN4O2
Molecular Weight326.76 g/mol
Exact Mass326.09
IUPAC Name5-[3-[[(1S)-1-(3-aminocyclobutyl)ethyl]amino]-4-chloro-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one
SMILESC[C@H](Nc1cc(-c2n[nH]c(=O)o2)cc(F)c1Cl)C1CC(N)C1
InChIInChI=1S/C14H16ClFN4O2/c1-6(7-2-9(17)3-7)18-11-5-8(4-10(16)12(11)15)13-19-20-14(21)22-13/h4-7,9,18H,2-3,17H2,1H3,(H,20,21)/t6-,7?,9?/m0/s1
InChIKeyLCYXQGPIGKZWEQ-PTNSZRNDSA-N
XLogP2.36
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[3-[[(1S)-1-(3-aminocyclobutyl)ethyl]amino]-4-chloro-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-[[(1S)-1-(4-aminocyclohexyl)ethyl]amino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one
CID 156761135
5-[4-chloro-3-[[(1S)-1-piperidin-4-ylethyl]amino]-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
CID 156761345
5-[3-fluoro-5-(1-piperidin-4-ylethylamino)-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 166745486
5-[4-chloro-3-nitro-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 166745635
5-[3-chloro-4-methyl-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
CID 166745804
5-[4-chloro-3-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
CID 166745971
5-[3-[1-[(3S,4S)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
CID 166745931
5-[4-chloro-2,5-difluoro-3-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
CID 166745787
5-[3-[1-[(3R,4R)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 166745510
5-[3-chloro-5-[[(1S)-1-piperidin-4-ylethyl]amino]phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
CID 156761012
5-[4-chloro-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one
CID 166745502
5-[(2S)-4-[(1S)-1-(4-aminocyclohexyl)ethyl]-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-3H-1,3,4-oxadiazol-2-one
CID 166745482

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(1S)-1-(3-aminocyclobutyl)ethyl]amino]-4-chloro-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[3-[[(1S)-1-(3-aminocyclobutyl)ethyl]amino]-4-chloro-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one (CID 156761019) is 5-[3-[[(1S)-1-(3-aminocyclobutyl)ethyl]amino]-4-chloro-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[3-[[(1S)-1-(3-aminocyclobutyl)ethyl]amino]-4-chloro-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[3-[[(1S)-1-(3-aminocyclobutyl)ethyl]amino]-4-chloro-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one is C[C@H](Nc1cc(-c2n[nH]c(=O)o2)cc(F)c1Cl)C1CC(N)C1.
What is the InChIKey of 5-[3-[[(1S)-1-(3-aminocyclobutyl)ethyl]amino]-4-chloro-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is LCYXQGPIGKZWEQ-PTNSZRNDSA-N. The full InChI is InChI=1S/C14H16ClFN4O2/c1-6(7-2-9(17)3-7)18-11-5-8(4-10(16)12(11)15)13-19-20-14(21)22-13/h4-7,9,18H,2-3,17H2,1H3,(H,20,21)/t6-,7?,9?/m0/s1.
What are the key properties of 5-[3-[[(1S)-1-(3-aminocyclobutyl)ethyl]amino]-4-chloro-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one?
5-[3-[[(1S)-1-(3-aminocyclobutyl)ethyl]amino]-4-chloro-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 326.76 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(1S)-1-(3-aminocyclobutyl)ethyl]amino]-4-chloro-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 156761019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).