N-[1-(7-fluorocyclohepta-1,4,6-trien-1-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-thiazole-4-carboxamide

C18H17FN4OS — CID 166795198

IUPACN-[1-(7-fluorocyclohepta-1,4,6-trien-1-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CCCc2c1cnn2C1=CCC=CC=C1F)c1cscn1
InChIInChI=1S/C18H17FN4OS/c19-13-5-2-1-3-7-17(13)23-16-8-4-6-14(12(16)9-21-23)22-18(24)15-10-25-11-20-15/h1-2,5,7,9-11,14H,3-4,6,8H2,(H,22,24)
InChIKeyGVDCXNJVKOEPSG-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.80
Rot. Bonds3

About N-[1-(7-fluorocyclohepta-1,4,6-trien-1-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-thiazole-4-carboxamide

N-[1-(7-fluorocyclohepta-1,4,6-trien-1-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 166795198) has the molecular formula C18H17FN4OS and a molecular weight of 356.43 g/mol. Its IUPAC name is N-[1-(7-fluorocyclohepta-1,4,6-trien-1-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(7-fluorocyclohepta-1,4,6-trien-1-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID166795198
Molecular FormulaC18H17FN4OS
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC NameN-[1-(7-fluorocyclohepta-1,4,6-trien-1-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CCCc2c1cnn2C1=CCC=CC=C1F)c1cscn1
InChIInChI=1S/C18H17FN4OS/c19-13-5-2-1-3-7-17(13)23-16-8-4-6-14(12(16)9-21-23)22-18(24)15-10-25-11-20-15/h1-2,5,7,9-11,14H,3-4,6,8H2,(H,22,24)
InChIKeyGVDCXNJVKOEPSG-UHFFFAOYSA-N
XLogP3.80
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(7-fluorocyclohepta-1,4,6-trien-1-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(7-fluorocyclohepta-1,4,6-trien-1-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-thiazole-4-carboxamide (CID 166795198) is N-[1-(7-fluorocyclohepta-1,4,6-trien-1-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(7-fluorocyclohepta-1,4,6-trien-1-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(7-fluorocyclohepta-1,4,6-trien-1-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-thiazole-4-carboxamide is O=C(NC1CCCc2c1cnn2C1=CCC=CC=C1F)c1cscn1.
What is the InChIKey of N-[1-(7-fluorocyclohepta-1,4,6-trien-1-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is GVDCXNJVKOEPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4OS/c19-13-5-2-1-3-7-17(13)23-16-8-4-6-14(12(16)9-21-23)22-18(24)15-10-25-11-20-15/h1-2,5,7,9-11,14H,3-4,6,8H2,(H,22,24).
What are the key properties of N-[1-(7-fluorocyclohepta-1,4,6-trien-1-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-thiazole-4-carboxamide?
N-[1-(7-fluorocyclohepta-1,4,6-trien-1-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-fluorocyclohepta-1,4,6-trien-1-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 166795198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).