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

C15H18N4O3 — CID 28503920

IUPACtrans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-methoxyphenyl)cyclohexan-1-one
SMILESCOc1ccc([C@@H]2CC(=O)C[C@@H](Nc3nonc3N)C2)cc1
InChIInChI=1S/C15H18N4O3/c1-21-13-4-2-9(3-5-13)10-6-11(8-12(20)7-10)17-15-14(16)18-22-19-15/h2-5,10-11H,6-8H2,1H3,(H2,16,18)(H,17,19)/t10-,11-/m0/s1
InChIKeyVRIGWJVJIDTWQC-QWRGUYRKSA-N
MW302.33 g/mol
LogP1.98
Rot. Bonds4

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

trans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-methoxyphenyl)cyclohexan-1-one (PubChem CID 28503920) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is trans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-methoxyphenyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-methoxyphenyl)cyclohexan-1-one
PubChem CID28503920
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Nametrans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-methoxyphenyl)cyclohexan-1-one
SMILESCOc1ccc([C@@H]2CC(=O)C[C@@H](Nc3nonc3N)C2)cc1
InChIInChI=1S/C15H18N4O3/c1-21-13-4-2-9(3-5-13)10-6-11(8-12(20)7-10)17-15-14(16)18-22-19-15/h2-5,10-11H,6-8H2,1H3,(H2,16,18)(H,17,19)/t10-,11-/m0/s1
InChIKeyVRIGWJVJIDTWQC-QWRGUYRKSA-N
XLogP1.98
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-methoxyphenyl)cyclohexan-1-one?
The IUPAC name of trans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-methoxyphenyl)cyclohexan-1-one (CID 28503920) is trans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-methoxyphenyl)cyclohexan-1-one.
What is the SMILES notation for trans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-methoxyphenyl)cyclohexan-1-one?
The canonical SMILES for trans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-methoxyphenyl)cyclohexan-1-one is COc1ccc([C@@H]2CC(=O)C[C@@H](Nc3nonc3N)C2)cc1.
What is the InChIKey of trans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-methoxyphenyl)cyclohexan-1-one?
The InChIKey is VRIGWJVJIDTWQC-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-21-13-4-2-9(3-5-13)10-6-11(8-12(20)7-10)17-15-14(16)18-22-19-15/h2-5,10-11H,6-8H2,1H3,(H2,16,18)(H,17,19)/t10-,11-/m0/s1.
What are the key properties of trans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-methoxyphenyl)cyclohexan-1-one?
trans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-methoxyphenyl)cyclohexan-1-one has a molecular weight of 302.33 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-methoxyphenyl)cyclohexan-1-one is sourced from PubChem (CID 28503920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).