N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(1-phenylbutan-2-yl)phenyl]acetamide

C23H23N5OS — CID 59992766

IUPACN-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(1-phenylbutan-2-yl)phenyl]acetamide
SMILESCCC(Cc1ccccc1)c1ccc(/N=N/c2snc(C)c2C#N)c(NC(C)=O)c1
InChIInChI=1S/C23H23N5OS/c1-4-18(12-17-8-6-5-7-9-17)19-10-11-21(22(13-19)25-16(3)29)26-27-23-20(14-24)15(2)28-30-23/h5-11,13,18H,4,12H2,1-3H3,(H,25,29)/b27-26+
InChIKeyUMNQANNJBVCQBW-CYYJNZCTSA-N
MW417.54 g/mol
LogP6.43
Rot. Bonds7

About N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(1-phenylbutan-2-yl)phenyl]acetamide

N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(1-phenylbutan-2-yl)phenyl]acetamide (PubChem CID 59992766) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(1-phenylbutan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(1-phenylbutan-2-yl)phenyl]acetamide
PubChem CID59992766
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC NameN-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(1-phenylbutan-2-yl)phenyl]acetamide
SMILESCCC(Cc1ccccc1)c1ccc(/N=N/c2snc(C)c2C#N)c(NC(C)=O)c1
InChIInChI=1S/C23H23N5OS/c1-4-18(12-17-8-6-5-7-9-17)19-10-11-21(22(13-19)25-16(3)29)26-27-23-20(14-24)15(2)28-30-23/h5-11,13,18H,4,12H2,1-3H3,(H,25,29)/b27-26+
InChIKeyUMNQANNJBVCQBW-CYYJNZCTSA-N
XLogP6.43
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.54
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(1-phenylbutan-2-yl)phenyl]acetamide?
The IUPAC name of N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(1-phenylbutan-2-yl)phenyl]acetamide (CID 59992766) is N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(1-phenylbutan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(1-phenylbutan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(1-phenylbutan-2-yl)phenyl]acetamide is CCC(Cc1ccccc1)c1ccc(/N=N/c2snc(C)c2C#N)c(NC(C)=O)c1.
What is the InChIKey of N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(1-phenylbutan-2-yl)phenyl]acetamide?
The InChIKey is UMNQANNJBVCQBW-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-4-18(12-17-8-6-5-7-9-17)19-10-11-21(22(13-19)25-16(3)29)26-27-23-20(14-24)15(2)28-30-23/h5-11,13,18H,4,12H2,1-3H3,(H,25,29)/b27-26+.
What are the key properties of N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(1-phenylbutan-2-yl)phenyl]acetamide?
N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(1-phenylbutan-2-yl)phenyl]acetamide has a molecular weight of 417.54 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(1-phenylbutan-2-yl)phenyl]acetamide is sourced from PubChem (CID 59992766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).