4-[2-(4-aminopiperidin-1-yl)-5-(1-ethylimidazol-4-yl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile

C20H21FN6S — CID 129119720

IUPAC4-[2-(4-aminopiperidin-1-yl)-5-(1-ethylimidazol-4-yl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile
SMILESCCn1cnc(-c2sc(N3CCC(N)CC3)nc2-c2ccc(C#N)c(F)c2)c1
InChIInChI=1S/C20H21FN6S/c1-2-26-11-17(24-12-26)19-18(13-3-4-14(10-22)16(21)9-13)25-20(28-19)27-7-5-15(23)6-8-27/h3-4,9,11-12,15H,2,5-8,23H2,1H3
InChIKeyLNFKQBRUWVPJHT-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.63
Rot. Bonds4

About 4-[2-(4-aminopiperidin-1-yl)-5-(1-ethylimidazol-4-yl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile

4-[2-(4-aminopiperidin-1-yl)-5-(1-ethylimidazol-4-yl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile (PubChem CID 129119720) has the molecular formula C20H21FN6S and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-(1-ethylimidazol-4-yl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-5-(1-ethylimidazol-4-yl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile
PubChem CID129119720
Molecular FormulaC20H21FN6S
Molecular Weight396.50 g/mol
Exact Mass396.15
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-(1-ethylimidazol-4-yl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile
SMILESCCn1cnc(-c2sc(N3CCC(N)CC3)nc2-c2ccc(C#N)c(F)c2)c1
InChIInChI=1S/C20H21FN6S/c1-2-26-11-17(24-12-26)19-18(13-3-4-14(10-22)16(21)9-13)25-20(28-19)27-7-5-15(23)6-8-27/h3-4,9,11-12,15H,2,5-8,23H2,1H3
InChIKeyLNFKQBRUWVPJHT-UHFFFAOYSA-N
XLogP3.63
TPSA83.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile
CID 118917219
4-[2-(4-aminopiperidin-1-yl)-5-(2-methylindazol-5-yl)-4-pyridinyl]-2-fluorobenzonitrile
CID 118920627
4-[6-(4-aminopiperidin-1-yl)-4-ethyl-3-[4-(methoxymethyl)phenyl]-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
CID 129130561
4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyridazin-4-yl]-2-fluorobenzonitrile
CID 118920657
4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-6-yl)pyridazin-4-yl]-2-fluorobenzonitrile
CID 118920649
6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile
CID 169103076
4-[5-(4-aminopiperidin-1-yl)-6-methoxy-2-(2-methylindazol-6-yl)-3-pyridinyl]-2-fluorobenzonitrile
CID 118920640
4-[2-(4-aminopiperidin-1-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-thiazol-4-yl]benzonitrile
CID 118633144
4-[6-(4-ethylpiperidin-1-yl)-3-(6-fluoro-1-methylbenzimidazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile
CID 147695599
4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
CID 118142175
4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-[4-(methylamino)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483216
4-[6-(4-aminopiperidin-1-yl)-3-[6,7-bis(fluoromethyl)-3H-benzimidazol-5-yl]pyrazin-2-yl]-2-fluorobenzonitrile
CID 118917241

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(1-ethylimidazol-4-yl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(1-ethylimidazol-4-yl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile (CID 129119720) is 4-[2-(4-aminopiperidin-1-yl)-5-(1-ethylimidazol-4-yl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-5-(1-ethylimidazol-4-yl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-5-(1-ethylimidazol-4-yl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile is CCn1cnc(-c2sc(N3CCC(N)CC3)nc2-c2ccc(C#N)c(F)c2)c1.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-5-(1-ethylimidazol-4-yl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile?
The InChIKey is LNFKQBRUWVPJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6S/c1-2-26-11-17(24-12-26)19-18(13-3-4-14(10-22)16(21)9-13)25-20(28-19)27-7-5-15(23)6-8-27/h3-4,9,11-12,15H,2,5-8,23H2,1H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-5-(1-ethylimidazol-4-yl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-5-(1-ethylimidazol-4-yl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile has a molecular weight of 396.50 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-5-(1-ethylimidazol-4-yl)-1,3-thiazol-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 129119720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).