2-[4-[3-[(2S)-2-[6-[(E)-1-amino-3-(1-aminoethenylimino)prop-1-en-2-yl]-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide

C24H31N9O2 — CID 66828636

IUPAC2-[4-[3-[(2S)-2-[6-[(E)-1-amino-3-(1-aminoethenylimino)prop-1-en-2-yl]-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESC=C(N)N=C/C(=C\N)c1ccc([C@@](C)(c2noc(-c3cnn(CC(=O)N(C)C)c3)n2)C(C)C)cn1
InChIInChI=1S/C24H31N9O2/c1-15(2)24(4,19-7-8-20(28-12-19)17(9-25)10-27-16(3)26)23-30-22(35-31-23)18-11-29-33(13-18)14-21(34)32(5)6/h7-13,15H,3,14,25-26H2,1-2,4-6H3/b17-9+,27-10?/t24-/m0/s1
InChIKeyNZXFOJDMXFRTRI-DZDDBJPFSA-N
MW477.57 g/mol
LogP2.18
Rot. Bonds9

About 2-[4-[3-[(2S)-2-[6-[(E)-1-amino-3-(1-aminoethenylimino)prop-1-en-2-yl]-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide

2-[4-[3-[(2S)-2-[6-[(E)-1-amino-3-(1-aminoethenylimino)prop-1-en-2-yl]-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide (PubChem CID 66828636) has the molecular formula C24H31N9O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-[4-[3-[(2S)-2-[6-[(E)-1-amino-3-(1-aminoethenylimino)prop-1-en-2-yl]-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[3-[(2S)-2-[6-[(E)-1-amino-3-(1-aminoethenylimino)prop-1-en-2-yl]-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide
PubChem CID66828636
Molecular FormulaC24H31N9O2
Molecular Weight477.57 g/mol
Exact Mass477.26
IUPAC Name2-[4-[3-[(2S)-2-[6-[(E)-1-amino-3-(1-aminoethenylimino)prop-1-en-2-yl]-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESC=C(N)N=C/C(=C\N)c1ccc([C@@](C)(c2noc(-c3cnn(CC(=O)N(C)C)c3)n2)C(C)C)cn1
InChIInChI=1S/C24H31N9O2/c1-15(2)24(4,19-7-8-20(28-12-19)17(9-25)10-27-16(3)26)23-30-22(35-31-23)18-11-29-33(13-18)14-21(34)32(5)6/h7-13,15H,3,14,25-26H2,1-2,4-6H3/b17-9+,27-10?/t24-/m0/s1
InChIKeyNZXFOJDMXFRTRI-DZDDBJPFSA-N
XLogP2.18
TPSA154.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[4-[3-[(2S)-2-[6-[(E)-1-amino-3-(1-aminoethenylimino)prop-1-en-2-yl]-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2S)-2-[6-[(E)-1-amino-3-(1-aminoethenylimino)prop-1-en-2-yl]-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[3-[(2S)-2-[6-[(E)-1-amino-3-(1-aminoethenylimino)prop-1-en-2-yl]-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide (CID 66828636) is 2-[4-[3-[(2S)-2-[6-[(E)-1-amino-3-(1-aminoethenylimino)prop-1-en-2-yl]-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[3-[(2S)-2-[6-[(E)-1-amino-3-(1-aminoethenylimino)prop-1-en-2-yl]-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[3-[(2S)-2-[6-[(E)-1-amino-3-(1-aminoethenylimino)prop-1-en-2-yl]-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide is C=C(N)N=C/C(=C\N)c1ccc([C@@](C)(c2noc(-c3cnn(CC(=O)N(C)C)c3)n2)C(C)C)cn1.
What is the InChIKey of 2-[4-[3-[(2S)-2-[6-[(E)-1-amino-3-(1-aminoethenylimino)prop-1-en-2-yl]-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is NZXFOJDMXFRTRI-DZDDBJPFSA-N. The full InChI is InChI=1S/C24H31N9O2/c1-15(2)24(4,19-7-8-20(28-12-19)17(9-25)10-27-16(3)26)23-30-22(35-31-23)18-11-29-33(13-18)14-21(34)32(5)6/h7-13,15H,3,14,25-26H2,1-2,4-6H3/b17-9+,27-10?/t24-/m0/s1.
What are the key properties of 2-[4-[3-[(2S)-2-[6-[(E)-1-amino-3-(1-aminoethenylimino)prop-1-en-2-yl]-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide?
2-[4-[3-[(2S)-2-[6-[(E)-1-amino-3-(1-aminoethenylimino)prop-1-en-2-yl]-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 477.57 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2S)-2-[6-[(E)-1-amino-3-(1-aminoethenylimino)prop-1-en-2-yl]-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 66828636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).