4-[(1Z)-3-(5-ethoxy-6-fluoro-1H-indazol-4-yl)buta-1,3-dienyl]-N,5-dimethyl-1,3-thiazol-2-amine

C18H19FN4OS — CID 167002567

IUPAC4-[(1Z)-3-(5-ethoxy-6-fluoro-1H-indazol-4-yl)buta-1,3-dienyl]-N,5-dimethyl-1,3-thiazol-2-amine
SMILESC=C(/C=C\c1nc(NC)sc1C)c1c(OCC)c(F)cc2[nH]ncc12
InChIInChI=1S/C18H19FN4OS/c1-5-24-17-13(19)8-15-12(9-21-23-15)16(17)10(2)6-7-14-11(3)25-18(20-4)22-14/h6-9H,2,5H2,1,3-4H3,(H,20,22)(H,21,23)/b7-6-
InChIKeyCYNKWSIBYKXHQR-SREVYHEPSA-N
MW358.44 g/mol
LogP4.63
Rot. Bonds6

About 4-[(1Z)-3-(5-ethoxy-6-fluoro-1H-indazol-4-yl)buta-1,3-dienyl]-N,5-dimethyl-1,3-thiazol-2-amine

4-[(1Z)-3-(5-ethoxy-6-fluoro-1H-indazol-4-yl)buta-1,3-dienyl]-N,5-dimethyl-1,3-thiazol-2-amine (PubChem CID 167002567) has the molecular formula C18H19FN4OS and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-[(1Z)-3-(5-ethoxy-6-fluoro-1H-indazol-4-yl)buta-1,3-dienyl]-N,5-dimethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[(1Z)-3-(5-ethoxy-6-fluoro-1H-indazol-4-yl)buta-1,3-dienyl]-N,5-dimethyl-1,3-thiazol-2-amine
PubChem CID167002567
Molecular FormulaC18H19FN4OS
Molecular Weight358.44 g/mol
Exact Mass358.13
IUPAC Name4-[(1Z)-3-(5-ethoxy-6-fluoro-1H-indazol-4-yl)buta-1,3-dienyl]-N,5-dimethyl-1,3-thiazol-2-amine
SMILESC=C(/C=C\c1nc(NC)sc1C)c1c(OCC)c(F)cc2[nH]ncc12
InChIInChI=1S/C18H19FN4OS/c1-5-24-17-13(19)8-15-12(9-21-23-15)16(17)10(2)6-7-14-11(3)25-18(20-4)22-14/h6-9H,2,5H2,1,3-4H3,(H,20,22)(H,21,23)/b7-6-
InChIKeyCYNKWSIBYKXHQR-SREVYHEPSA-N
XLogP4.63
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-3-(5-ethoxy-6-fluoro-1H-indazol-4-yl)buta-1,3-dienyl]-N,5-dimethyl-1,3-thiazol-2-amine?
The IUPAC name of 4-[(1Z)-3-(5-ethoxy-6-fluoro-1H-indazol-4-yl)buta-1,3-dienyl]-N,5-dimethyl-1,3-thiazol-2-amine (CID 167002567) is 4-[(1Z)-3-(5-ethoxy-6-fluoro-1H-indazol-4-yl)buta-1,3-dienyl]-N,5-dimethyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[(1Z)-3-(5-ethoxy-6-fluoro-1H-indazol-4-yl)buta-1,3-dienyl]-N,5-dimethyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-[(1Z)-3-(5-ethoxy-6-fluoro-1H-indazol-4-yl)buta-1,3-dienyl]-N,5-dimethyl-1,3-thiazol-2-amine is C=C(/C=C\c1nc(NC)sc1C)c1c(OCC)c(F)cc2[nH]ncc12.
What is the InChIKey of 4-[(1Z)-3-(5-ethoxy-6-fluoro-1H-indazol-4-yl)buta-1,3-dienyl]-N,5-dimethyl-1,3-thiazol-2-amine?
The InChIKey is CYNKWSIBYKXHQR-SREVYHEPSA-N. The full InChI is InChI=1S/C18H19FN4OS/c1-5-24-17-13(19)8-15-12(9-21-23-15)16(17)10(2)6-7-14-11(3)25-18(20-4)22-14/h6-9H,2,5H2,1,3-4H3,(H,20,22)(H,21,23)/b7-6-.
What are the key properties of 4-[(1Z)-3-(5-ethoxy-6-fluoro-1H-indazol-4-yl)buta-1,3-dienyl]-N,5-dimethyl-1,3-thiazol-2-amine?
4-[(1Z)-3-(5-ethoxy-6-fluoro-1H-indazol-4-yl)buta-1,3-dienyl]-N,5-dimethyl-1,3-thiazol-2-amine has a molecular weight of 358.44 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-3-(5-ethoxy-6-fluoro-1H-indazol-4-yl)buta-1,3-dienyl]-N,5-dimethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 167002567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).