ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate

C28H32N6O3S2 — CID 86664053

IUPACethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate
SMILESCCNC(=O)Nc1nc2cc(-c3csc(N4CCC(CC)(C(=O)OCC)CC4)n3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C28H32N6O3S2/c1-4-28(24(35)37-6-3)10-13-34(14-11-28)27-32-22(17-38-27)18-15-19(20-9-7-8-12-30-20)23-21(16-18)31-26(39-23)33-25(36)29-5-2/h7-9,12,15-17H,4-6,10-11,13-14H2,1-3H3,(H2,29,31,33,36)
InChIKeyPMKWDDNQIAXIQK-UHFFFAOYSA-N
MW564.74 g/mol
LogP6.18
Rot. Bonds8

About ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate

ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate (PubChem CID 86664053) has the molecular formula C28H32N6O3S2 and a molecular weight of 564.74 g/mol. Its IUPAC name is ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate
PubChem CID86664053
Molecular FormulaC28H32N6O3S2
Molecular Weight564.74 g/mol
Exact Mass564.20
IUPAC Nameethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate
SMILESCCNC(=O)Nc1nc2cc(-c3csc(N4CCC(CC)(C(=O)OCC)CC4)n3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C28H32N6O3S2/c1-4-28(24(35)37-6-3)10-13-34(14-11-28)27-32-22(17-38-27)18-15-19(20-9-7-8-12-30-20)23-21(16-18)31-26(39-23)33-25(36)29-5-2/h7-9,12,15-17H,4-6,10-11,13-14H2,1-3H3,(H2,29,31,33,36)
InChIKeyPMKWDDNQIAXIQK-UHFFFAOYSA-N
XLogP6.18
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.74
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate (CID 86664053) is ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate is CCNC(=O)Nc1nc2cc(-c3csc(N4CCC(CC)(C(=O)OCC)CC4)n3)cc(-c3ccccn3)c2s1.
What is the InChIKey of ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The InChIKey is PMKWDDNQIAXIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3S2/c1-4-28(24(35)37-6-3)10-13-34(14-11-28)27-32-22(17-38-27)18-15-19(20-9-7-8-12-30-20)23-21(16-18)31-26(39-23)33-25(36)29-5-2/h7-9,12,15-17H,4-6,10-11,13-14H2,1-3H3,(H2,29,31,33,36).
What are the key properties of ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate?
ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate has a molecular weight of 564.74 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 86664053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).