(5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-propan-2-ylphenyl)cyclohex-2-en-1-one

C17H20N4O2 — CID 30466005

IUPAC(5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-propan-2-ylphenyl)cyclohex-2-en-1-one
SMILESCC(C)c1ccc([C@@H]2CC(=O)C=C(Nc3nonc3N)C2)cc1
InChIInChI=1S/C17H20N4O2/c1-10(2)11-3-5-12(6-4-11)13-7-14(9-15(22)8-13)19-17-16(18)20-23-21-17/h3-6,9-10,13H,7-8H2,1-2H3,(H2,18,20)(H,19,21)/t13-/m0/s1
InChIKeyWLKBGQHDJBMBOW-ZDUSSCGKSA-N
MW312.37 g/mol
LogP3.22
Rot. Bonds4

About (5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-propan-2-ylphenyl)cyclohex-2-en-1-one

(5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-propan-2-ylphenyl)cyclohex-2-en-1-one (PubChem CID 30466005) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-propan-2-ylphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-propan-2-ylphenyl)cyclohex-2-en-1-one
PubChem CID30466005
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-propan-2-ylphenyl)cyclohex-2-en-1-one
SMILESCC(C)c1ccc([C@@H]2CC(=O)C=C(Nc3nonc3N)C2)cc1
InChIInChI=1S/C17H20N4O2/c1-10(2)11-3-5-12(6-4-11)13-7-14(9-15(22)8-13)19-17-16(18)20-23-21-17/h3-6,9-10,13H,7-8H2,1-2H3,(H2,18,20)(H,19,21)/t13-/m0/s1
InChIKeyWLKBGQHDJBMBOW-ZDUSSCGKSA-N
XLogP3.22
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-propan-2-ylphenyl)cyclohex-2-en-1-one?
The IUPAC name of (5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-propan-2-ylphenyl)cyclohex-2-en-1-one (CID 30466005) is (5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-propan-2-ylphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-propan-2-ylphenyl)cyclohex-2-en-1-one?
The canonical SMILES for (5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-propan-2-ylphenyl)cyclohex-2-en-1-one is CC(C)c1ccc([C@@H]2CC(=O)C=C(Nc3nonc3N)C2)cc1.
What is the InChIKey of (5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-propan-2-ylphenyl)cyclohex-2-en-1-one?
The InChIKey is WLKBGQHDJBMBOW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-10(2)11-3-5-12(6-4-11)13-7-14(9-15(22)8-13)19-17-16(18)20-23-21-17/h3-6,9-10,13H,7-8H2,1-2H3,(H2,18,20)(H,19,21)/t13-/m0/s1.
What are the key properties of (5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-propan-2-ylphenyl)cyclohex-2-en-1-one?
(5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-propan-2-ylphenyl)cyclohex-2-en-1-one has a molecular weight of 312.37 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-propan-2-ylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 30466005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).