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

C27H34N6O4S — CID 86664049

IUPACethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-propanoyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(CC)(C(=O)OCC)CC4)nc3)cc(C(=O)CC)c2s1
InChIInChI=1S/C27H34N6O4S/c1-5-21(34)19-13-17(14-20-22(19)38-26(31-20)32-25(36)28-7-3)18-15-29-24(30-16-18)33-11-9-27(6-2,10-12-33)23(35)37-8-4/h13-16H,5-12H2,1-4H3,(H2,28,31,32,36)
InChIKeyWZIKMVCWVGVDRZ-UHFFFAOYSA-N
MW538.67 g/mol
LogP5.05
Rot. Bonds9

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

ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-propanoyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 86664049) has the molecular formula C27H34N6O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-propanoyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-propanoyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID86664049
Molecular FormulaC27H34N6O4S
Molecular Weight538.67 g/mol
Exact Mass538.24
IUPAC Nameethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-propanoyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(CC)(C(=O)OCC)CC4)nc3)cc(C(=O)CC)c2s1
InChIInChI=1S/C27H34N6O4S/c1-5-21(34)19-13-17(14-20-22(19)38-26(31-20)32-25(36)28-7-3)18-15-29-24(30-16-18)33-11-9-27(6-2,10-12-33)23(35)37-8-4/h13-16H,5-12H2,1-4H3,(H2,28,31,32,36)
InChIKeyWZIKMVCWVGVDRZ-UHFFFAOYSA-N
XLogP5.05
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-propanoyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-propanoyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate (CID 86664049) is ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-propanoyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-propanoyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-propanoyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate is CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(CC)(C(=O)OCC)CC4)nc3)cc(C(=O)CC)c2s1.
What is the InChIKey of ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-propanoyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is WZIKMVCWVGVDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4S/c1-5-21(34)19-13-17(14-20-22(19)38-26(31-20)32-25(36)28-7-3)18-15-29-24(30-16-18)33-11-9-27(6-2,10-12-33)23(35)37-8-4/h13-16H,5-12H2,1-4H3,(H2,28,31,32,36).
What are the key properties of ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-propanoyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-propanoyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 538.67 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-propanoyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 86664049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).