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

C27H28FN7O3S — CID 86654974

IUPAC2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoic acid
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(N4CCN(C(C)C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C27H28FN7O3S/c1-3-29-26(38)33-27-32-23-22(28)18(14-19(24(23)39-27)20-6-4-5-9-30-20)17-7-8-21(31-15-17)35-12-10-34(11-13-35)16(2)25(36)37/h4-9,14-16H,3,10-13H2,1-2H3,(H,36,37)(H2,29,32,33,38)
InChIKeyRGUUBCLFRPMPKD-UHFFFAOYSA-N
MW549.63 g/mol
LogP4.30
Rot. Bonds7

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

2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoic acid (PubChem CID 86654974) has the molecular formula C27H28FN7O3S and a molecular weight of 549.63 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]propanoic 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]propanoic acid
PubChem CID86654974
Molecular FormulaC27H28FN7O3S
Molecular Weight549.63 g/mol
Exact Mass549.20
IUPAC Name2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoic acid
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(N4CCN(C(C)C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C27H28FN7O3S/c1-3-29-26(38)33-27-32-23-22(28)18(14-19(24(23)39-27)20-6-4-5-9-30-20)17-7-8-21(31-15-17)35-12-10-34(11-13-35)16(2)25(36)37/h4-9,14-16H,3,10-13H2,1-2H3,(H,36,37)(H2,29,32,33,38)
InChIKeyRGUUBCLFRPMPKD-UHFFFAOYSA-N
XLogP4.30
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 54.30
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]propanoic 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]propanoic acid (CID 86654974) is 2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]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]-2-pyridinyl]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]-2-pyridinyl]piperazin-1-yl]propanoic acid is CCNC(=O)Nc1nc2c(F)c(-c3ccc(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]-2-pyridinyl]piperazin-1-yl]propanoic acid?
The InChIKey is RGUUBCLFRPMPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O3S/c1-3-29-26(38)33-27-32-23-22(28)18(14-19(24(23)39-27)20-6-4-5-9-30-20)17-7-8-21(31-15-17)35-12-10-34(11-13-35)16(2)25(36)37/h4-9,14-16H,3,10-13H2,1-2H3,(H,36,37)(H2,29,32,33,38).
What are the key properties of 2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoic acid?
2-[4-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoic acid has a molecular weight of 549.63 g/mol, XLogP of 4.30, 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]propanoic acid is sourced from PubChem (CID 86654974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).