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

C14H13ClN4O2 — CID 30466061

IUPAC(5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(3-chlorophenyl)cyclohex-2-en-1-one
SMILESNc1nonc1NC1=CC(=O)C[C@@H](c2cccc(Cl)c2)C1
InChIInChI=1S/C14H13ClN4O2/c15-10-3-1-2-8(4-10)9-5-11(7-12(20)6-9)17-14-13(16)18-21-19-14/h1-4,7,9H,5-6H2,(H2,16,18)(H,17,19)/t9-/m0/s1
InChIKeyYZAHVPRBIUDBSI-VIFPVBQESA-N
MW304.74 g/mol
LogP2.75
Rot. Bonds3

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

(5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(3-chlorophenyl)cyclohex-2-en-1-one (PubChem CID 30466061) has the molecular formula C14H13ClN4O2 and a molecular weight of 304.74 g/mol. Its IUPAC name is (5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(3-chlorophenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(3-chlorophenyl)cyclohex-2-en-1-one
PubChem CID30466061
Molecular FormulaC14H13ClN4O2
Molecular Weight304.74 g/mol
Exact Mass304.07
IUPAC Name(5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(3-chlorophenyl)cyclohex-2-en-1-one
SMILESNc1nonc1NC1=CC(=O)C[C@@H](c2cccc(Cl)c2)C1
InChIInChI=1S/C14H13ClN4O2/c15-10-3-1-2-8(4-10)9-5-11(7-12(20)6-9)17-14-13(16)18-21-19-14/h1-4,7,9H,5-6H2,(H2,16,18)(H,17,19)/t9-/m0/s1
InChIKeyYZAHVPRBIUDBSI-VIFPVBQESA-N
XLogP2.75
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(3-chlorophenyl)cyclohex-2-en-1-one with MolForge

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Related Compounds

(5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-propan-2-ylphenyl)cyclohex-2-en-1-one
CID 30466005
3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(3-chlorophenyl)cyclohexan-1-one
CID 43853894
(5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-methylcyclohex-2-en-1-one
CID 30033480
(5S)-3-(4-bromophenyl)-5-(3-chlorophenyl)cyclohex-2-en-1-one
CID 46242278
3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 30033483
trans-(3S,5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(4-chlorophenyl)cyclohexan-1-one
CID 28503912
7-(3-chlorophenyl)-3-methyl-4,6,7,8-tetrahydro-[1,2]oxazolo[4,5-b]azepin-5-one
CID 14909742
cis-(3S,5R)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-phenylcyclohexan-1-one
CID 28503898
4-amino-5-(3-chlorophenyl)-1,5-dihydroimidazol-2-one
CID 79960805
3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]anilino]-5-phenylcyclohex-2-en-1-one
CID 168580888
(5S)-3-(2-aminoanilino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one
CID 1417385
1-amino-3-(3-chlorophenyl)cyclobutane-1-carbonitrile
CID 131579141

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(3-chlorophenyl)cyclohex-2-en-1-one?
The IUPAC name of (5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(3-chlorophenyl)cyclohex-2-en-1-one (CID 30466061) is (5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(3-chlorophenyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(3-chlorophenyl)cyclohex-2-en-1-one?
The canonical SMILES for (5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(3-chlorophenyl)cyclohex-2-en-1-one is Nc1nonc1NC1=CC(=O)C[C@@H](c2cccc(Cl)c2)C1.
What is the InChIKey of (5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(3-chlorophenyl)cyclohex-2-en-1-one?
The InChIKey is YZAHVPRBIUDBSI-VIFPVBQESA-N. The full InChI is InChI=1S/C14H13ClN4O2/c15-10-3-1-2-8(4-10)9-5-11(7-12(20)6-9)17-14-13(16)18-21-19-14/h1-4,7,9H,5-6H2,(H2,16,18)(H,17,19)/t9-/m0/s1.
What are the key properties of (5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(3-chlorophenyl)cyclohex-2-en-1-one?
(5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(3-chlorophenyl)cyclohex-2-en-1-one has a molecular weight of 304.74 g/mol, XLogP of 2.75, 3 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-(3-chlorophenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 30466061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).