4-ethoxy-2-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-1,3-benzothiazole

C19H21FN4OS — CID 166601701

IUPAC4-ethoxy-2-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCOc1cccc2sc(N3CCN(Cc4ncccc4F)CC3)nc12
InChIInChI=1S/C19H21FN4OS/c1-2-25-16-6-3-7-17-18(16)22-19(26-17)24-11-9-23(10-12-24)13-15-14(20)5-4-8-21-15/h3-8H,2,9-13H2,1H3
InChIKeyIOMBCCUHJQEGDK-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.55
Rot. Bonds5

About 4-ethoxy-2-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-1,3-benzothiazole

4-ethoxy-2-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 166601701) has the molecular formula C19H21FN4OS and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-ethoxy-2-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-ethoxy-2-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID166601701
Molecular FormulaC19H21FN4OS
Molecular Weight372.47 g/mol
Exact Mass372.14
IUPAC Name4-ethoxy-2-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCOc1cccc2sc(N3CCN(Cc4ncccc4F)CC3)nc12
InChIInChI=1S/C19H21FN4OS/c1-2-25-16-6-3-7-17-18(16)22-19(26-17)24-11-9-23(10-12-24)13-15-14(20)5-4-8-21-15/h3-8H,2,9-13H2,1H3
InChIKeyIOMBCCUHJQEGDK-UHFFFAOYSA-N
XLogP3.55
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4-ethoxy-2-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-1,3-benzothiazole (CID 166601701) is 4-ethoxy-2-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-ethoxy-2-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4-ethoxy-2-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-1,3-benzothiazole is CCOc1cccc2sc(N3CCN(Cc4ncccc4F)CC3)nc12.
What is the InChIKey of 4-ethoxy-2-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is IOMBCCUHJQEGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4OS/c1-2-25-16-6-3-7-17-18(16)22-19(26-17)24-11-9-23(10-12-24)13-15-14(20)5-4-8-21-15/h3-8H,2,9-13H2,1H3.
What are the key properties of 4-ethoxy-2-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
4-ethoxy-2-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 372.47 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 166601701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).