2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid

C26H26FN7O3S — CID 87687585

IUPAC2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(N4CCN(CC(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C26H26FN7O3S/c1-2-28-25(37)32-26-31-23-22(27)17(13-18(24(23)38-26)19-5-3-4-8-29-19)16-6-7-20(30-14-16)34-11-9-33(10-12-34)15-21(35)36/h3-8,13-14H,2,9-12,15H2,1H3,(H,35,36)(H2,28,31,32,37)
InChIKeyWRJHCYJHQQSHOD-UHFFFAOYSA-N
MW535.61 g/mol
LogP3.91
Rot. Bonds7

About 2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid

2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid (PubChem CID 87687585) has the molecular formula C26H26FN7O3S and a molecular weight of 535.61 g/mol. Its IUPAC name is 2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid
PubChem CID87687585
Molecular FormulaC26H26FN7O3S
Molecular Weight535.61 g/mol
Exact Mass535.18
IUPAC Name2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(N4CCN(CC(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C26H26FN7O3S/c1-2-28-25(37)32-26-31-23-22(27)17(13-18(24(23)38-26)19-5-3-4-8-29-19)16-6-7-20(30-14-16)34-11-9-33(10-12-34)15-21(35)36/h3-8,13-14H,2,9-12,15H2,1H3,(H,35,36)(H2,28,31,32,37)
InChIKeyWRJHCYJHQQSHOD-UHFFFAOYSA-N
XLogP3.91
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid (CID 87687585) is 2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid is CCNC(=O)Nc1nc2c(F)c(-c3ccc(N4CCN(CC(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid?
The InChIKey is WRJHCYJHQQSHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O3S/c1-2-28-25(37)32-26-31-23-22(27)17(13-18(24(23)38-26)19-5-3-4-8-29-19)16-6-7-20(30-14-16)34-11-9-33(10-12-34)15-21(35)36/h3-8,13-14H,2,9-12,15H2,1H3,(H,35,36)(H2,28,31,32,37).
What are the key properties of 2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid?
2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid has a molecular weight of 535.61 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 87687585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).