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

C25H25FN8O3S — CID 86654976

IUPAC2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
SMILESCCNC(=O)Nc1nc2c(F)c(-c3cnc(N4CCN(CC(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C25H25FN8O3S/c1-2-27-24(37)32-25-31-21-20(26)16(11-17(22(21)38-25)18-5-3-4-6-28-18)15-12-29-23(30-13-15)34-9-7-33(8-10-34)14-19(35)36/h3-6,11-13H,2,7-10,14H2,1H3,(H,35,36)(H2,27,31,32,37)
InChIKeyFQNRSASMCNWESY-UHFFFAOYSA-N
MW536.59 g/mol
LogP3.30
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]acetic acid

2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid (PubChem CID 86654976) has the molecular formula C25H25FN8O3S and a molecular weight of 536.59 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]acetic 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]acetic acid
PubChem CID86654976
Molecular FormulaC25H25FN8O3S
Molecular Weight536.59 g/mol
Exact Mass536.18
IUPAC Name2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
SMILESCCNC(=O)Nc1nc2c(F)c(-c3cnc(N4CCN(CC(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C25H25FN8O3S/c1-2-27-24(37)32-25-31-21-20(26)16(11-17(22(21)38-25)18-5-3-4-6-28-18)15-12-29-23(30-13-15)34-9-7-33(8-10-34)14-19(35)36/h3-6,11-13H,2,7-10,14H2,1H3,(H,35,36)(H2,27,31,32,37)
InChIKeyFQNRSASMCNWESY-UHFFFAOYSA-N
XLogP3.30
TPSA136.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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]acetic 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]acetic acid (CID 86654976) is 2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]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]pyrimidin-2-yl]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]pyrimidin-2-yl]piperazin-1-yl]acetic acid is CCNC(=O)Nc1nc2c(F)c(-c3cnc(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]pyrimidin-2-yl]piperazin-1-yl]acetic acid?
The InChIKey is FQNRSASMCNWESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O3S/c1-2-27-24(37)32-25-31-21-20(26)16(11-17(22(21)38-25)18-5-3-4-6-28-18)15-12-29-23(30-13-15)34-9-7-33(8-10-34)14-19(35)36/h3-6,11-13H,2,7-10,14H2,1H3,(H,35,36)(H2,27,31,32,37).
What are the key properties of 2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?
2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid has a molecular weight of 536.59 g/mol, XLogP of 3.30, 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]acetic acid is sourced from PubChem (CID 86654976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).