ethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carbonyl]piperazine-1-carboxylate

C19H26N6O4S — CID 46261623

IUPACethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)CC1
InChIInChI=1S/C19H26N6O4S/c1-3-29-19(28)24-10-8-22(9-11-24)16(27)14-4-6-23(7-5-14)18-21-25-15(26)12-13(2)20-17(25)30-18/h12,14H,3-11H2,1-2H3
InChIKeyFHEFEKNCARATDR-UHFFFAOYSA-N
MW434.52 g/mol
LogP0.98
Rot. Bonds3

About ethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 46261623) has the molecular formula C19H26N6O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is ethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID46261623
Molecular FormulaC19H26N6O4S
Molecular Weight434.52 g/mol
Exact Mass434.17
IUPAC Nameethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)CC1
InChIInChI=1S/C19H26N6O4S/c1-3-29-19(28)24-10-8-22(9-11-24)16(27)14-4-6-23(7-5-14)18-21-25-15(26)12-13(2)20-17(25)30-18/h12,14H,3-11H2,1-2H3
InChIKeyFHEFEKNCARATDR-UHFFFAOYSA-N
XLogP0.98
TPSA100.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carbonyl]piperazine-1-carboxylate (CID 46261623) is ethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)CC1.
What is the InChIKey of ethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is FHEFEKNCARATDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O4S/c1-3-29-19(28)24-10-8-22(9-11-24)16(27)14-4-6-23(7-5-14)18-21-25-15(26)12-13(2)20-17(25)30-18/h12,14H,3-11H2,1-2H3.
What are the key properties of ethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 46261623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).