5-[1-(4-fluorophenyl)propan-2-ylamino]-3-methyl-1,2-thiazole-4-carbonitrile

C14H14FN3S — CID 79376146

IUPAC5-[1-(4-fluorophenyl)propan-2-ylamino]-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NC(C)Cc2ccc(F)cc2)c1C#N
InChIInChI=1S/C14H14FN3S/c1-9(7-11-3-5-12(15)6-4-11)17-14-13(8-16)10(2)18-19-14/h3-6,9,17H,7H2,1-2H3
InChIKeyIXOPVSMOGLFUHO-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.51
Rot. Bonds4

About 5-[1-(4-fluorophenyl)propan-2-ylamino]-3-methyl-1,2-thiazole-4-carbonitrile

5-[1-(4-fluorophenyl)propan-2-ylamino]-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 79376146) has the molecular formula C14H14FN3S and a molecular weight of 275.35 g/mol. Its IUPAC name is 5-[1-(4-fluorophenyl)propan-2-ylamino]-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[1-(4-fluorophenyl)propan-2-ylamino]-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID79376146
Molecular FormulaC14H14FN3S
Molecular Weight275.35 g/mol
Exact Mass275.09
IUPAC Name5-[1-(4-fluorophenyl)propan-2-ylamino]-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NC(C)Cc2ccc(F)cc2)c1C#N
InChIInChI=1S/C14H14FN3S/c1-9(7-11-3-5-12(15)6-4-11)17-14-13(8-16)10(2)18-19-14/h3-6,9,17H,7H2,1-2H3
InChIKeyIXOPVSMOGLFUHO-UHFFFAOYSA-N
XLogP3.51
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-fluorophenyl)propan-2-ylamino]-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[1-(4-fluorophenyl)propan-2-ylamino]-3-methyl-1,2-thiazole-4-carbonitrile (CID 79376146) is 5-[1-(4-fluorophenyl)propan-2-ylamino]-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[1-(4-fluorophenyl)propan-2-ylamino]-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[1-(4-fluorophenyl)propan-2-ylamino]-3-methyl-1,2-thiazole-4-carbonitrile is Cc1nsc(NC(C)Cc2ccc(F)cc2)c1C#N.
What is the InChIKey of 5-[1-(4-fluorophenyl)propan-2-ylamino]-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is IXOPVSMOGLFUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3S/c1-9(7-11-3-5-12(15)6-4-11)17-14-13(8-16)10(2)18-19-14/h3-6,9,17H,7H2,1-2H3.
What are the key properties of 5-[1-(4-fluorophenyl)propan-2-ylamino]-3-methyl-1,2-thiazole-4-carbonitrile?
5-[1-(4-fluorophenyl)propan-2-ylamino]-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 275.35 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-fluorophenyl)propan-2-ylamino]-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79376146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).