2-[4-[2-(1-ethoxyethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile

C19H21FN4O2S — CID 155948414

IUPAC2-[4-[2-(1-ethoxyethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile
SMILESCCOC(C)c1nc(C(=O)N2CCN(c3cccc(F)c3C#N)CC2)cs1
InChIInChI=1S/C19H21FN4O2S/c1-3-26-13(2)18-22-16(12-27-18)19(25)24-9-7-23(8-10-24)17-6-4-5-15(20)14(17)11-21/h4-6,12-13H,3,7-10H2,1-2H3
InChIKeyFMGVWCBCAUKXNC-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.21
Rot. Bonds5

About 2-[4-[2-(1-ethoxyethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile

2-[4-[2-(1-ethoxyethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile (PubChem CID 155948414) has the molecular formula C19H21FN4O2S and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[4-[2-(1-ethoxyethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[2-(1-ethoxyethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile
PubChem CID155948414
Molecular FormulaC19H21FN4O2S
Molecular Weight388.47 g/mol
Exact Mass388.14
IUPAC Name2-[4-[2-(1-ethoxyethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile
SMILESCCOC(C)c1nc(C(=O)N2CCN(c3cccc(F)c3C#N)CC2)cs1
InChIInChI=1S/C19H21FN4O2S/c1-3-26-13(2)18-22-16(12-27-18)19(25)24-9-7-23(8-10-24)17-6-4-5-15(20)14(17)11-21/h4-6,12-13H,3,7-10H2,1-2H3
InChIKeyFMGVWCBCAUKXNC-UHFFFAOYSA-N
XLogP3.21
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-ethoxyethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-[2-(1-ethoxyethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile (CID 155948414) is 2-[4-[2-(1-ethoxyethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[2-(1-ethoxyethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-[2-(1-ethoxyethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile is CCOC(C)c1nc(C(=O)N2CCN(c3cccc(F)c3C#N)CC2)cs1.
What is the InChIKey of 2-[4-[2-(1-ethoxyethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile?
The InChIKey is FMGVWCBCAUKXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2S/c1-3-26-13(2)18-22-16(12-27-18)19(25)24-9-7-23(8-10-24)17-6-4-5-15(20)14(17)11-21/h4-6,12-13H,3,7-10H2,1-2H3.
What are the key properties of 2-[4-[2-(1-ethoxyethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile?
2-[4-[2-(1-ethoxyethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile has a molecular weight of 388.47 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-ethoxyethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 155948414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).