N-[2-[(1Z,3E)-1-cyano-4-phenylbuta-1,3-dienyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide

C20H15N3OS2 — CID 6343459

IUPACN-[2-[(1Z,3E)-1-cyano-4-phenylbuta-1,3-dienyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide
SMILESCC(=O)Nc1sc(/C(C#N)=C\C=C\c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C20H15N3OS2/c1-14(24)22-20-18(17-11-6-12-25-17)23-19(26-20)16(13-21)10-5-9-15-7-3-2-4-8-15/h2-12H,1H3,(H,22,24)/b9-5+,16-10-
InChIKeyKASZIOZYBJRRNL-RVXWWDRGSA-N
MW377.49 g/mol
LogP5.45
Rot. Bonds5

About N-[2-[(1Z,3E)-1-cyano-4-phenylbuta-1,3-dienyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide

N-[2-[(1Z,3E)-1-cyano-4-phenylbuta-1,3-dienyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide (PubChem CID 6343459) has the molecular formula C20H15N3OS2 and a molecular weight of 377.49 g/mol. Its IUPAC name is N-[2-[(1Z,3E)-1-cyano-4-phenylbuta-1,3-dienyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[(1Z,3E)-1-cyano-4-phenylbuta-1,3-dienyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide
PubChem CID6343459
Molecular FormulaC20H15N3OS2
Molecular Weight377.49 g/mol
Exact Mass377.07
IUPAC NameN-[2-[(1Z,3E)-1-cyano-4-phenylbuta-1,3-dienyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide
SMILESCC(=O)Nc1sc(/C(C#N)=C\C=C\c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C20H15N3OS2/c1-14(24)22-20-18(17-11-6-12-25-17)23-19(26-20)16(13-21)10-5-9-15-7-3-2-4-8-15/h2-12H,1H3,(H,22,24)/b9-5+,16-10-
InChIKeyKASZIOZYBJRRNL-RVXWWDRGSA-N
XLogP5.45
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1Z,3E)-1-cyano-4-phenylbuta-1,3-dienyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-[2-[(1Z,3E)-1-cyano-4-phenylbuta-1,3-dienyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide (CID 6343459) is N-[2-[(1Z,3E)-1-cyano-4-phenylbuta-1,3-dienyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-[2-[(1Z,3E)-1-cyano-4-phenylbuta-1,3-dienyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-[2-[(1Z,3E)-1-cyano-4-phenylbuta-1,3-dienyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide is CC(=O)Nc1sc(/C(C#N)=C\C=C\c2ccccc2)nc1-c1cccs1.
What is the InChIKey of N-[2-[(1Z,3E)-1-cyano-4-phenylbuta-1,3-dienyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide?
The InChIKey is KASZIOZYBJRRNL-RVXWWDRGSA-N. The full InChI is InChI=1S/C20H15N3OS2/c1-14(24)22-20-18(17-11-6-12-25-17)23-19(26-20)16(13-21)10-5-9-15-7-3-2-4-8-15/h2-12H,1H3,(H,22,24)/b9-5+,16-10-.
What are the key properties of N-[2-[(1Z,3E)-1-cyano-4-phenylbuta-1,3-dienyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide?
N-[2-[(1Z,3E)-1-cyano-4-phenylbuta-1,3-dienyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide has a molecular weight of 377.49 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1Z,3E)-1-cyano-4-phenylbuta-1,3-dienyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 6343459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).