5-[(2-amino-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-fluorobenzonitrile

C14H12FN3S — CID 62316337

IUPAC5-[(2-amino-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(Cc2sc(N)nc2C2CC2)ccc1F
InChIInChI=1S/C14H12FN3S/c15-11-4-1-8(5-10(11)7-16)6-12-13(9-2-3-9)18-14(17)19-12/h1,4-5,9H,2-3,6H2,(H2,17,18)
InChIKeyXDKYUTYNKOJXDK-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.20
Rot. Bonds3

About 5-[(2-amino-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-fluorobenzonitrile

5-[(2-amino-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-fluorobenzonitrile (PubChem CID 62316337) has the molecular formula C14H12FN3S and a molecular weight of 273.34 g/mol. Its IUPAC name is 5-[(2-amino-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(2-amino-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-fluorobenzonitrile
PubChem CID62316337
Molecular FormulaC14H12FN3S
Molecular Weight273.34 g/mol
Exact Mass273.07
IUPAC Name5-[(2-amino-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(Cc2sc(N)nc2C2CC2)ccc1F
InChIInChI=1S/C14H12FN3S/c15-11-4-1-8(5-10(11)7-16)6-12-13(9-2-3-9)18-14(17)19-12/h1,4-5,9H,2-3,6H2,(H2,17,18)
InChIKeyXDKYUTYNKOJXDK-UHFFFAOYSA-N
XLogP3.20
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(2-amino-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-fluorobenzonitrile (CID 62316337) is 5-[(2-amino-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(2-amino-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(2-amino-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-fluorobenzonitrile is N#Cc1cc(Cc2sc(N)nc2C2CC2)ccc1F.
What is the InChIKey of 5-[(2-amino-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-fluorobenzonitrile?
The InChIKey is XDKYUTYNKOJXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3S/c15-11-4-1-8(5-10(11)7-16)6-12-13(9-2-3-9)18-14(17)19-12/h1,4-5,9H,2-3,6H2,(H2,17,18).
What are the key properties of 5-[(2-amino-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-fluorobenzonitrile?
5-[(2-amino-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-fluorobenzonitrile has a molecular weight of 273.34 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 62316337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).