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

C27H29N7O3S — CID 56941362

IUPAC4-ethyl-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(CC)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C27H29N7O3S/c1-3-27(23(35)36)8-11-34(12-9-27)24-30-15-18(16-31-24)17-13-19(20-7-5-6-10-29-20)22-21(14-17)32-26(38-22)33-25(37)28-4-2/h5-7,10,13-16H,3-4,8-9,11-12H2,1-2H3,(H,35,36)(H2,28,32,33,37)
InChIKeyBGDFGUILEKFYGA-UHFFFAOYSA-N
MW531.64 g/mol
LogP5.04
Rot. Bonds7

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

4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 56941362) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID56941362
Molecular FormulaC27H29N7O3S
Molecular Weight531.64 g/mol
Exact Mass531.21
IUPAC Name4-ethyl-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(CC)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C27H29N7O3S/c1-3-27(23(35)36)8-11-34(12-9-27)24-30-15-18(16-31-24)17-13-19(20-7-5-6-10-29-20)22-21(14-17)32-26(38-22)33-25(37)28-4-2/h5-7,10,13-16H,3-4,8-9,11-12H2,1-2H3,(H,35,36)(H2,28,32,33,37)
InChIKeyBGDFGUILEKFYGA-UHFFFAOYSA-N
XLogP5.04
TPSA133.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-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-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 56941362) is 4-ethyl-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-ethyl-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-ethyl-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(CC)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is BGDFGUILEKFYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-3-27(23(35)36)8-11-34(12-9-27)24-30-15-18(16-31-24)17-13-19(20-7-5-6-10-29-20)22-21(14-17)32-26(38-22)33-25(37)28-4-2/h5-7,10,13-16H,3-4,8-9,11-12H2,1-2H3,(H,35,36)(H2,28,32,33,37).
What are the key properties of 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
4-ethyl-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 531.64 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-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 56941362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).