(E)-3-amino-2-[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]but-2-enenitrile

C21H17N3O2S — CID 6212292

IUPAC(E)-3-amino-2-[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C21H17N3O2S/c1-14(23)17(12-22)18(25)13-27-21-24-19(15-8-4-2-5-9-15)20(26-21)16-10-6-3-7-11-16/h2-11H,13,23H2,1H3/b17-14+
InChIKeyVPOHMVCDVYKDPC-SAPNQHFASA-N
MW375.45 g/mol
LogP4.43
Rot. Bonds6

About (E)-3-amino-2-[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]but-2-enenitrile

(E)-3-amino-2-[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]but-2-enenitrile (PubChem CID 6212292) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is (E)-3-amino-2-[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]but-2-enenitrile
PubChem CID6212292
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name(E)-3-amino-2-[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C21H17N3O2S/c1-14(23)17(12-22)18(25)13-27-21-24-19(15-8-4-2-5-9-15)20(26-21)16-10-6-3-7-11-16/h2-11H,13,23H2,1H3/b17-14+
InChIKeyVPOHMVCDVYKDPC-SAPNQHFASA-N
XLogP4.43
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]but-2-enenitrile?
The IUPAC name of (E)-3-amino-2-[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]but-2-enenitrile (CID 6212292) is (E)-3-amino-2-[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]but-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]but-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]but-2-enenitrile is C/C(N)=C(/C#N)C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of (E)-3-amino-2-[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]but-2-enenitrile?
The InChIKey is VPOHMVCDVYKDPC-SAPNQHFASA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-14(23)17(12-22)18(25)13-27-21-24-19(15-8-4-2-5-9-15)20(26-21)16-10-6-3-7-11-16/h2-11H,13,23H2,1H3/b17-14+.
What are the key properties of (E)-3-amino-2-[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]but-2-enenitrile?
(E)-3-amino-2-[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]but-2-enenitrile has a molecular weight of 375.45 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]but-2-enenitrile is sourced from PubChem (CID 6212292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).