4-[[ethyl-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]-3-fluorobenzonitrile

C18H16FN5S — CID 47053611

IUPAC4-[[ethyl-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]-3-fluorobenzonitrile
SMILESCCN(Cc1csc(-c2ncccn2)n1)Cc1ccc(C#N)cc1F
InChIInChI=1S/C18H16FN5S/c1-2-24(10-14-5-4-13(9-20)8-16(14)19)11-15-12-25-18(23-15)17-21-6-3-7-22-17/h3-8,12H,2,10-11H2,1H3
InChIKeyAIWJTLNJTUBJMC-UHFFFAOYSA-N
MW353.43 g/mol
LogP3.63
Rot. Bonds6

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

4-[[ethyl-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]-3-fluorobenzonitrile (PubChem CID 47053611) has the molecular formula C18H16FN5S and a molecular weight of 353.43 g/mol. Its IUPAC name is 4-[[ethyl-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[ethyl-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]-3-fluorobenzonitrile
PubChem CID47053611
Molecular FormulaC18H16FN5S
Molecular Weight353.43 g/mol
Exact Mass353.11
IUPAC Name4-[[ethyl-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]-3-fluorobenzonitrile
SMILESCCN(Cc1csc(-c2ncccn2)n1)Cc1ccc(C#N)cc1F
InChIInChI=1S/C18H16FN5S/c1-2-24(10-14-5-4-13(9-20)8-16(14)19)11-15-12-25-18(23-15)17-21-6-3-7-22-17/h3-8,12H,2,10-11H2,1H3
InChIKeyAIWJTLNJTUBJMC-UHFFFAOYSA-N
XLogP3.63
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile
CID 47038993
4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile
CID 63956998
4-[[ethyl(2-ethylbutyl)amino]methyl]-3-fluorobenzonitrile
CID 60969380
4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile
CID 78927351
4-[[ethyl-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]methyl]-3-fluorobenzonitrile
CID 47056002
4-[[ethyl-[(6-methyl-2-pyridinyl)methyl]amino]methyl]-3-methylbenzonitrile
CID 114481266
N-tert-butyl-2-[(4-cyano-2-fluorophenyl)methyl-ethylamino]acetamide
CID 36797986
(1S)-1-(3,4-difluorophenyl)-N-methyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]ethanamine
CID 95304251
3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
CID 43271253
4-(chloromethyl)-2-pyrimidin-2-yl-1,3-thiazole
CID 43622191
4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
CID 43458571
2-[butyl-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]amino]acetamide
CID 56815188

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[ethyl-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]-3-fluorobenzonitrile (CID 47053611) is 4-[[ethyl-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[ethyl-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[ethyl-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]-3-fluorobenzonitrile is CCN(Cc1csc(-c2ncccn2)n1)Cc1ccc(C#N)cc1F.
What is the InChIKey of 4-[[ethyl-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]-3-fluorobenzonitrile?
The InChIKey is AIWJTLNJTUBJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5S/c1-2-24(10-14-5-4-13(9-20)8-16(14)19)11-15-12-25-18(23-15)17-21-6-3-7-22-17/h3-8,12H,2,10-11H2,1H3.
What are the key properties of 4-[[ethyl-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]-3-fluorobenzonitrile?
4-[[ethyl-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]-3-fluorobenzonitrile has a molecular weight of 353.43 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 47053611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).