N-[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-1,3-thiazol-2-yl]-N-phenylacetamide

C21H20N6OS — CID 4795672

IUPACN-[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(C=C(C#N)c2nnc3n2CCCCC3)cs1
InChIInChI=1S/C21H20N6OS/c1-15(28)27(18-8-4-2-5-9-18)21-23-17(14-29-21)12-16(13-22)20-25-24-19-10-6-3-7-11-26(19)20/h2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3
InChIKeyIUOLGDCFBBEGPZ-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.21
Rot. Bonds4

About N-[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-1,3-thiazol-2-yl]-N-phenylacetamide

N-[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-1,3-thiazol-2-yl]-N-phenylacetamide (PubChem CID 4795672) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-1,3-thiazol-2-yl]-N-phenylacetamide
PubChem CID4795672
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC NameN-[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(C=C(C#N)c2nnc3n2CCCCC3)cs1
InChIInChI=1S/C21H20N6OS/c1-15(28)27(18-8-4-2-5-9-18)21-23-17(14-29-21)12-16(13-22)20-25-24-19-10-6-3-7-11-26(19)20/h2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3
InChIKeyIUOLGDCFBBEGPZ-UHFFFAOYSA-N
XLogP4.21
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-1,3-thiazol-2-yl]-N-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The IUPAC name of N-[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-1,3-thiazol-2-yl]-N-phenylacetamide (CID 4795672) is N-[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-1,3-thiazol-2-yl]-N-phenylacetamide.
What is the SMILES notation for N-[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The canonical SMILES for N-[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-1,3-thiazol-2-yl]-N-phenylacetamide is CC(=O)N(c1ccccc1)c1nc(C=C(C#N)c2nnc3n2CCCCC3)cs1.
What is the InChIKey of N-[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The InChIKey is IUOLGDCFBBEGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-15(28)27(18-8-4-2-5-9-18)21-23-17(14-29-21)12-16(13-22)20-25-24-19-10-6-3-7-11-26(19)20/h2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3.
What are the key properties of N-[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
N-[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-1,3-thiazol-2-yl]-N-phenylacetamide has a molecular weight of 404.50 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-1,3-thiazol-2-yl]-N-phenylacetamide is sourced from PubChem (CID 4795672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).