ethyl 1-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate

C30H38N6O3S — CID 59524884

IUPACethyl 1-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C30H38N6O3S/c1-2-38-28(37)23-11-15-36(16-12-23)30-34-33-27(40-30)22-9-7-21(8-10-22)24-19-31-29(32-20-24)35-17-13-26(14-18-35)39-25-5-3-4-6-25/h7-10,19-20,23,25-26H,2-6,11-18H2,1H3
InChIKeyOTGYVGCZXUFALE-UHFFFAOYSA-N
MW562.74 g/mol
LogP5.37
Rot. Bonds8

About ethyl 1-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate

ethyl 1-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate (PubChem CID 59524884) has the molecular formula C30H38N6O3S and a molecular weight of 562.74 g/mol. Its IUPAC name is ethyl 1-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate
PubChem CID59524884
Molecular FormulaC30H38N6O3S
Molecular Weight562.74 g/mol
Exact Mass562.27
IUPAC Nameethyl 1-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C30H38N6O3S/c1-2-38-28(37)23-11-15-36(16-12-23)30-34-33-27(40-30)22-9-7-21(8-10-22)24-19-31-29(32-20-24)35-17-13-26(14-18-35)39-25-5-3-4-6-25/h7-10,19-20,23,25-26H,2-6,11-18H2,1H3
InChIKeyOTGYVGCZXUFALE-UHFFFAOYSA-N
XLogP5.37
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate (CID 59524884) is ethyl 1-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nnc(-c3ccc(-c4cnc(N5CCC(OC6CCCC6)CC5)nc4)cc3)s2)CC1.
What is the InChIKey of ethyl 1-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate?
The InChIKey is OTGYVGCZXUFALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3S/c1-2-38-28(37)23-11-15-36(16-12-23)30-34-33-27(40-30)22-9-7-21(8-10-22)24-19-31-29(32-20-24)35-17-13-26(14-18-35)39-25-5-3-4-6-25/h7-10,19-20,23,25-26H,2-6,11-18H2,1H3.
What are the key properties of ethyl 1-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate has a molecular weight of 562.74 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[4-[2-(4-cyclopentyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 59524884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).