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

C25H26N8O3S — CID 72722665

IUPAC4-amino-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(N)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C25H26N8O3S/c1-2-27-23(36)32-24-31-19-12-15(11-17(20(19)37-24)18-5-3-4-8-28-18)16-13-29-22(30-14-16)33-9-6-25(26,7-10-33)21(34)35/h3-5,8,11-14H,2,6-7,9-10,26H2,1H3,(H,34,35)(H2,27,31,32,36)
InChIKeyCZMDWZPSXYKKPY-UHFFFAOYSA-N
MW518.60 g/mol
LogP3.34
Rot. Bonds6

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

4-amino-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 72722665) has the molecular formula C25H26N8O3S and a molecular weight of 518.60 g/mol. Its IUPAC name is 4-amino-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID72722665
Molecular FormulaC25H26N8O3S
Molecular Weight518.60 g/mol
Exact Mass518.18
IUPAC Name4-amino-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(N)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C25H26N8O3S/c1-2-27-23(36)32-24-31-19-12-15(11-17(20(19)37-24)18-5-3-4-8-28-18)16-13-29-22(30-14-16)33-9-6-25(26,7-10-33)21(34)35/h3-5,8,11-14H,2,6-7,9-10,26H2,1H3,(H,34,35)(H2,27,31,32,36)
InChIKeyCZMDWZPSXYKKPY-UHFFFAOYSA-N
XLogP3.34
TPSA159.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 4-amino-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 72722665) is 4-amino-1-[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 4-amino-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-amino-1-[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(N)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 4-amino-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is CZMDWZPSXYKKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O3S/c1-2-27-23(36)32-24-31-19-12-15(11-17(20(19)37-24)18-5-3-4-8-28-18)16-13-29-22(30-14-16)33-9-6-25(26,7-10-33)21(34)35/h3-5,8,11-14H,2,6-7,9-10,26H2,1H3,(H,34,35)(H2,27,31,32,36).
What are the key properties of 4-amino-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
4-amino-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 518.60 g/mol, XLogP of 3.34, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 72722665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).