1-[4-cyano-5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid

C26H24N8O3S — CID 123216677

IUPAC1-[4-cyano-5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C(=O)O)CC4)nc3C#N)cc(-c3ccccn3)c2s1
InChIInChI=1S/C26H24N8O3S/c1-2-28-25(37)33-26-32-20-12-16(11-17(22(20)38-26)19-5-3-4-8-29-19)18-14-30-24(31-21(18)13-27)34-9-6-15(7-10-34)23(35)36/h3-5,8,11-12,14-15H,2,6-7,9-10H2,1H3,(H,35,36)(H2,28,32,33,37)
InChIKeyOFTFEHWKFQERQV-UHFFFAOYSA-N
MW528.60 g/mol
LogP4.13
Rot. Bonds6

About 1-[4-cyano-5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid

1-[4-cyano-5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 123216677) has the molecular formula C26H24N8O3S and a molecular weight of 528.60 g/mol. Its IUPAC name is 1-[4-cyano-5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-cyano-5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID123216677
Molecular FormulaC26H24N8O3S
Molecular Weight528.60 g/mol
Exact Mass528.17
IUPAC Name1-[4-cyano-5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C(=O)O)CC4)nc3C#N)cc(-c3ccccn3)c2s1
InChIInChI=1S/C26H24N8O3S/c1-2-28-25(37)33-26-32-20-12-16(11-17(22(20)38-26)19-5-3-4-8-29-19)18-14-30-24(31-21(18)13-27)34-9-6-15(7-10-34)23(35)36/h3-5,8,11-12,14-15H,2,6-7,9-10H2,1H3,(H,35,36)(H2,28,32,33,37)
InChIKeyOFTFEHWKFQERQV-UHFFFAOYSA-N
XLogP4.13
TPSA157.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-cyano-5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 123216677) is 1-[4-cyano-5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-cyano-5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-cyano-5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid is CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C(=O)O)CC4)nc3C#N)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-[4-cyano-5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is OFTFEHWKFQERQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O3S/c1-2-28-25(37)33-26-32-20-12-16(11-17(22(20)38-26)19-5-3-4-8-29-19)18-14-30-24(31-21(18)13-27)34-9-6-15(7-10-34)23(35)36/h3-5,8,11-12,14-15H,2,6-7,9-10H2,1H3,(H,35,36)(H2,28,32,33,37).
What are the key properties of 1-[4-cyano-5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-cyano-5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 528.60 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 123216677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).