trans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-chlorophenyl)cyclohexan-1-one

C14H15ClN4O2 — CID 28503912

IUPACtrans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-chlorophenyl)cyclohexan-1-one
SMILESNc1nonc1N[C@@H]1CC(=O)C[C@@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H15ClN4O2/c15-10-3-1-8(2-4-10)9-5-11(7-12(20)6-9)17-14-13(16)18-21-19-14/h1-4,9,11H,5-7H2,(H2,16,18)(H,17,19)/t9-,11-/m0/s1
InChIKeyORMYHAJTBJPFEB-ONGXEEELSA-N
MW306.75 g/mol
LogP2.62
Rot. Bonds3

About trans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-chlorophenyl)cyclohexan-1-one

trans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-chlorophenyl)cyclohexan-1-one (PubChem CID 28503912) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is trans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-chlorophenyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-chlorophenyl)cyclohexan-1-one
PubChem CID28503912
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Nametrans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-chlorophenyl)cyclohexan-1-one
SMILESNc1nonc1N[C@@H]1CC(=O)C[C@@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H15ClN4O2/c15-10-3-1-8(2-4-10)9-5-11(7-12(20)6-9)17-14-13(16)18-21-19-14/h1-4,9,11H,5-7H2,(H2,16,18)(H,17,19)/t9-,11-/m0/s1
InChIKeyORMYHAJTBJPFEB-ONGXEEELSA-N
XLogP2.62
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-chlorophenyl)cyclohexan-1-one?
The IUPAC name of trans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-chlorophenyl)cyclohexan-1-one (CID 28503912) is trans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-chlorophenyl)cyclohexan-1-one.
What is the SMILES notation for trans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-chlorophenyl)cyclohexan-1-one?
The canonical SMILES for trans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-chlorophenyl)cyclohexan-1-one is Nc1nonc1N[C@@H]1CC(=O)C[C@@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of trans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-chlorophenyl)cyclohexan-1-one?
The InChIKey is ORMYHAJTBJPFEB-ONGXEEELSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c15-10-3-1-8(2-4-10)9-5-11(7-12(20)6-9)17-14-13(16)18-21-19-14/h1-4,9,11H,5-7H2,(H2,16,18)(H,17,19)/t9-,11-/m0/s1.
What are the key properties of trans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-chlorophenyl)cyclohexan-1-one?
trans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-chlorophenyl)cyclohexan-1-one has a molecular weight of 306.75 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-chlorophenyl)cyclohexan-1-one is sourced from PubChem (CID 28503912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).