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

C20H28N6O4S — CID 46261624

IUPACethyl 4-[[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)CC1
InChIInChI=1S/C20H28N6O4S/c1-3-30-20(29)25-10-6-15(7-11-25)22-17(28)14-4-8-24(9-5-14)19-23-26-16(27)12-13(2)21-18(26)31-19/h12,14-15H,3-11H2,1-2H3,(H,22,28)
InChIKeyAVFJRUGKTXYRBR-UHFFFAOYSA-N
MW448.55 g/mol
LogP1.41
Rot. Bonds4

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

ethyl 4-[[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 46261624) has the molecular formula C20H28N6O4S and a molecular weight of 448.55 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]amino]piperidine-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]amino]piperidine-1-carboxylate
PubChem CID46261624
Molecular FormulaC20H28N6O4S
Molecular Weight448.55 g/mol
Exact Mass448.19
IUPAC Nameethyl 4-[[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)CC1
InChIInChI=1S/C20H28N6O4S/c1-3-30-20(29)25-10-6-15(7-11-25)22-17(28)14-4-8-24(9-5-14)19-23-26-16(27)12-13(2)21-18(26)31-19/h12,14-15H,3-11H2,1-2H3,(H,22,28)
InChIKeyAVFJRUGKTXYRBR-UHFFFAOYSA-N
XLogP1.41
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 51.41
H-Bond Donors ≤ 51
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]amino]piperidine-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]amino]piperidine-1-carboxylate (CID 46261624) is ethyl 4-[[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carbonyl]amino]piperidine-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]amino]piperidine-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]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=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]amino]piperidine-1-carboxylate?
The InChIKey is AVFJRUGKTXYRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O4S/c1-3-30-20(29)25-10-6-15(7-11-25)22-17(28)14-4-8-24(9-5-14)19-23-26-16(27)12-13(2)21-18(26)31-19/h12,14-15H,3-11H2,1-2H3,(H,22,28).
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]amino]piperidine-1-carboxylate?
ethyl 4-[[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 448.55 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 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]amino]piperidine-1-carboxylate is sourced from PubChem (CID 46261624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).