cis-(3S,5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-phenylcyclohexan-1-one

C14H16N4O2 — CID 28503898

IUPACcis-(3S,5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-phenylcyclohexan-1-one
SMILESNc1nonc1N[C@@H]1CC(=O)C[C@H](c2ccccc2)C1
InChIInChI=1S/C14H16N4O2/c15-13-14(18-20-17-13)16-11-6-10(7-12(19)8-11)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H2,15,17)(H,16,18)/t10-,11+/m1/s1
InChIKeyAPJYKLRILFHFRD-MNOVXSKESA-N
MW272.31 g/mol
LogP1.97
Rot. Bonds3

About cis-(3S,5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-phenylcyclohexan-1-one

cis-(3S,5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-phenylcyclohexan-1-one (PubChem CID 28503898) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is cis-(3S,5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-phenylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-phenylcyclohexan-1-one
PubChem CID28503898
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Namecis-(3S,5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-phenylcyclohexan-1-one
SMILESNc1nonc1N[C@@H]1CC(=O)C[C@H](c2ccccc2)C1
InChIInChI=1S/C14H16N4O2/c15-13-14(18-20-17-13)16-11-6-10(7-12(19)8-11)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H2,15,17)(H,16,18)/t10-,11+/m1/s1
InChIKeyAPJYKLRILFHFRD-MNOVXSKESA-N
XLogP1.97
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

trans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-chlorophenyl)cyclohexan-1-one
CID 28503912
3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(3-chlorophenyl)cyclohexan-1-one
CID 43853894
cis-(3R,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(2,4-dimethoxyphenyl)cyclohexan-1-one
CID 28503922
trans-(3S,5S)-3-hydroxy-5-phenylcyclohexan-1-one
CID 13216005
trans-(3S,5R)-3-[dimethyl(phenyl)silyl]-5-phenylcyclohexan-1-one
CID 13216000
3-oxo-5-phenylcyclohexane-1-carbaldehyde
CID 22007917
(5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(3-chlorophenyl)cyclohex-2-en-1-one
CID 30466061
2,6-diphenyloxan-4-one
CID 500287
4-N-(3-phenylcyclobutyl)pyrido[2,3-d]pyrimidine-4,7-diamine
CID 91646510
4,6-diphenyloxan-2-one
CID 78061466
2-fluoro-N-(3-phenylcyclobutyl)aniline
CID 43632160
(3R)-3-phenylcyclohexan-1-one
CID 11041212

Frequently Asked Questions

What is the IUPAC name of cis-(3S,5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-phenylcyclohexan-1-one?
The IUPAC name of cis-(3S,5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-phenylcyclohexan-1-one (CID 28503898) is cis-(3S,5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-phenylcyclohexan-1-one.
What is the SMILES notation for cis-(3S,5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-phenylcyclohexan-1-one?
The canonical SMILES for cis-(3S,5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-phenylcyclohexan-1-one is Nc1nonc1N[C@@H]1CC(=O)C[C@H](c2ccccc2)C1.
What is the InChIKey of cis-(3S,5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-phenylcyclohexan-1-one?
The InChIKey is APJYKLRILFHFRD-MNOVXSKESA-N. The full InChI is InChI=1S/C14H16N4O2/c15-13-14(18-20-17-13)16-11-6-10(7-12(19)8-11)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H2,15,17)(H,16,18)/t10-,11+/m1/s1.
What are the key properties of cis-(3S,5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-phenylcyclohexan-1-one?
cis-(3S,5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-phenylcyclohexan-1-one has a molecular weight of 272.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-phenylcyclohexan-1-one is sourced from PubChem (CID 28503898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).