4-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]-3,5-difluorobenzonitrile

C15H15F2N3S — CID 107038858

IUPAC4-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]-3,5-difluorobenzonitrile
SMILESCCc1cnc(C(C)NCc2c(F)cc(C#N)cc2F)s1
InChIInChI=1S/C15H15F2N3S/c1-3-11-7-20-15(21-11)9(2)19-8-12-13(16)4-10(6-18)5-14(12)17/h4-5,7,9,19H,3,8H2,1-2H3
InChIKeyMEDSKEZEXYAJLL-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.71
Rot. Bonds5

About 4-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]-3,5-difluorobenzonitrile

4-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]-3,5-difluorobenzonitrile (PubChem CID 107038858) has the molecular formula C15H15F2N3S and a molecular weight of 307.37 g/mol. Its IUPAC name is 4-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]-3,5-difluorobenzonitrile
PubChem CID107038858
Molecular FormulaC15H15F2N3S
Molecular Weight307.37 g/mol
Exact Mass307.10
IUPAC Name4-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]-3,5-difluorobenzonitrile
SMILESCCc1cnc(C(C)NCc2c(F)cc(C#N)cc2F)s1
InChIInChI=1S/C15H15F2N3S/c1-3-11-7-20-15(21-11)9(2)19-8-12-13(16)4-10(6-18)5-14(12)17/h4-5,7,9,19H,3,8H2,1-2H3
InChIKeyMEDSKEZEXYAJLL-UHFFFAOYSA-N
XLogP3.71
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]-2,6-difluorophenol
CID 115680101
3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile
CID 107037642
1-(5-ethyl-1,3-thiazol-2-yl)-N-[(5-fluoro-3-pyridinyl)methyl]ethanamine
CID 104953801
1-(5-ethyl-1,3-thiazol-2-yl)-N-[(5-ethylthiophen-2-yl)methyl]ethanamine
CID 112696852
N-[(3,5-dimethylphenyl)methyl]-1-(5-ethyl-1,3-thiazol-2-yl)ethanamine
CID 112696879
3,5-difluoro-4-[(1-pyridin-4-ylethylamino)methyl]benzonitrile
CID 107037630
N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(5-ethyl-1,3-thiazol-2-yl)ethanamine
CID 115697598
2-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-6-fluorobenzonitrile
CID 112697218
N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylpentan-1-amine
CID 115904938
1-(5-ethyl-1,3-thiazol-2-yl)-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103438032
4-cyano-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 115679309
1-(5-ethyl-1,3-thiazol-2-yl)-N-(naphthalen-2-ylmethyl)ethanamine
CID 115679712

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]-3,5-difluorobenzonitrile (CID 107038858) is 4-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]-3,5-difluorobenzonitrile is CCc1cnc(C(C)NCc2c(F)cc(C#N)cc2F)s1.
What is the InChIKey of 4-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]-3,5-difluorobenzonitrile?
The InChIKey is MEDSKEZEXYAJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3S/c1-3-11-7-20-15(21-11)9(2)19-8-12-13(16)4-10(6-18)5-14(12)17/h4-5,7,9,19H,3,8H2,1-2H3.
What are the key properties of 4-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]-3,5-difluorobenzonitrile?
4-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]-3,5-difluorobenzonitrile has a molecular weight of 307.37 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 107038858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).