N-ethyl-N-[4-[(E)-1-[(5-ethynyl-2-pyridinyl)amino]prop-1-en-2-yl]-1,3-thiazol-2-yl]acetamide

C17H18N4OS — CID 58656435

IUPACN-ethyl-N-[4-[(E)-1-[(5-ethynyl-2-pyridinyl)amino]prop-1-en-2-yl]-1,3-thiazol-2-yl]acetamide
SMILESC#Cc1ccc(N/C=C(\C)c2csc(N(CC)C(C)=O)n2)nc1
InChIInChI=1S/C17H18N4OS/c1-5-14-7-8-16(19-10-14)18-9-12(3)15-11-23-17(20-15)21(6-2)13(4)22/h1,7-11H,6H2,2-4H3,(H,18,19)/b12-9+
InChIKeyXCMPZJJHMNFJNE-FMIVXFBMSA-N
MW326.43 g/mol
LogP3.37
Rot. Bonds5

About N-ethyl-N-[4-[(E)-1-[(5-ethynyl-2-pyridinyl)amino]prop-1-en-2-yl]-1,3-thiazol-2-yl]acetamide

N-ethyl-N-[4-[(E)-1-[(5-ethynyl-2-pyridinyl)amino]prop-1-en-2-yl]-1,3-thiazol-2-yl]acetamide (PubChem CID 58656435) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is N-ethyl-N-[4-[(E)-1-[(5-ethynyl-2-pyridinyl)amino]prop-1-en-2-yl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-[4-[(E)-1-[(5-ethynyl-2-pyridinyl)amino]prop-1-en-2-yl]-1,3-thiazol-2-yl]acetamide
PubChem CID58656435
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC NameN-ethyl-N-[4-[(E)-1-[(5-ethynyl-2-pyridinyl)amino]prop-1-en-2-yl]-1,3-thiazol-2-yl]acetamide
SMILESC#Cc1ccc(N/C=C(\C)c2csc(N(CC)C(C)=O)n2)nc1
InChIInChI=1S/C17H18N4OS/c1-5-14-7-8-16(19-10-14)18-9-12(3)15-11-23-17(20-15)21(6-2)13(4)22/h1,7-11H,6H2,2-4H3,(H,18,19)/b12-9+
InChIKeyXCMPZJJHMNFJNE-FMIVXFBMSA-N
XLogP3.37
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[4-[(E)-1-[(5-ethynyl-2-pyridinyl)amino]prop-1-en-2-yl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-ethyl-N-[4-[(E)-1-[(5-ethynyl-2-pyridinyl)amino]prop-1-en-2-yl]-1,3-thiazol-2-yl]acetamide (CID 58656435) is N-ethyl-N-[4-[(E)-1-[(5-ethynyl-2-pyridinyl)amino]prop-1-en-2-yl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-ethyl-N-[4-[(E)-1-[(5-ethynyl-2-pyridinyl)amino]prop-1-en-2-yl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-ethyl-N-[4-[(E)-1-[(5-ethynyl-2-pyridinyl)amino]prop-1-en-2-yl]-1,3-thiazol-2-yl]acetamide is C#Cc1ccc(N/C=C(\C)c2csc(N(CC)C(C)=O)n2)nc1.
What is the InChIKey of N-ethyl-N-[4-[(E)-1-[(5-ethynyl-2-pyridinyl)amino]prop-1-en-2-yl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is XCMPZJJHMNFJNE-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-5-14-7-8-16(19-10-14)18-9-12(3)15-11-23-17(20-15)21(6-2)13(4)22/h1,7-11H,6H2,2-4H3,(H,18,19)/b12-9+.
What are the key properties of N-ethyl-N-[4-[(E)-1-[(5-ethynyl-2-pyridinyl)amino]prop-1-en-2-yl]-1,3-thiazol-2-yl]acetamide?
N-ethyl-N-[4-[(E)-1-[(5-ethynyl-2-pyridinyl)amino]prop-1-en-2-yl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 326.43 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[4-[(E)-1-[(5-ethynyl-2-pyridinyl)amino]prop-1-en-2-yl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 58656435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).