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

C26H27FN8O3S — CID 86654978

IUPAC2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
SMILESCCNC(=O)Nc1nc2c(F)c(-c3cnc(N4CCN(C(C)C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C26H27FN8O3S/c1-3-28-25(38)33-26-32-21-20(27)17(12-18(22(21)39-26)19-6-4-5-7-29-19)16-13-30-24(31-14-16)35-10-8-34(9-11-35)15(2)23(36)37/h4-7,12-15H,3,8-11H2,1-2H3,(H,36,37)(H2,28,32,33,38)
InChIKeyYHOMGNNUDYEOOK-UHFFFAOYSA-N
MW550.62 g/mol
LogP3.69
Rot. Bonds7

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

2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 86654978) has the molecular formula C26H27FN8O3S and a molecular weight of 550.62 g/mol. Its IUPAC name is 2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
PubChem CID86654978
Molecular FormulaC26H27FN8O3S
Molecular Weight550.62 g/mol
Exact Mass550.19
IUPAC Name2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
SMILESCCNC(=O)Nc1nc2c(F)c(-c3cnc(N4CCN(C(C)C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C26H27FN8O3S/c1-3-28-25(38)33-26-32-21-20(27)17(12-18(22(21)39-26)19-6-4-5-7-29-19)16-13-30-24(31-14-16)35-10-8-34(9-11-35)15(2)23(36)37/h4-7,12-15H,3,8-11H2,1-2H3,(H,36,37)(H2,28,32,33,38)
InChIKeyYHOMGNNUDYEOOK-UHFFFAOYSA-N
XLogP3.69
TPSA136.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid with MolForge

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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]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid (CID 86654978) is 2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid is CCNC(=O)Nc1nc2c(F)c(-c3cnc(N4CCN(C(C)C(=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]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?
The InChIKey is YHOMGNNUDYEOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O3S/c1-3-28-25(38)33-26-32-21-20(27)17(12-18(22(21)39-26)19-6-4-5-7-29-19)16-13-30-24(31-14-16)35-10-8-34(9-11-35)15(2)23(36)37/h4-7,12-15H,3,8-11H2,1-2H3,(H,36,37)(H2,28,32,33,38).
What are the key properties of 2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?
2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 550.62 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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]pyrimidin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 86654978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).