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

C20H27N5O4S — CID 20892985

IUPACethyl 1-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)CC1
InChIInChI=1S/C20H27N5O4S/c1-3-29-18(28)14-6-9-23(10-7-14)17(27)15-5-4-8-24(12-15)20-22-25-16(26)11-13(2)21-19(25)30-20/h11,14-15H,3-10,12H2,1-2H3
InChIKeyFXCKYDHSYKOFOR-UHFFFAOYSA-N
MW433.53 g/mol
LogP1.48
Rot. Bonds4

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

ethyl 1-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 20892985) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is ethyl 1-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
PubChem CID20892985
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Nameethyl 1-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)CC1
InChIInChI=1S/C20H27N5O4S/c1-3-29-18(28)14-6-9-23(10-7-14)17(27)15-5-4-8-24(12-15)20-22-25-16(26)11-13(2)21-19(25)30-20/h11,14-15H,3-10,12H2,1-2H3
InChIKeyFXCKYDHSYKOFOR-UHFFFAOYSA-N
XLogP1.48
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate (CID 20892985) is ethyl 1-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)CC1.
What is the InChIKey of ethyl 1-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is FXCKYDHSYKOFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-3-29-18(28)14-6-9-23(10-7-14)17(27)15-5-4-8-24(12-15)20-22-25-16(26)11-13(2)21-19(25)30-20/h11,14-15H,3-10,12H2,1-2H3.
What are the key properties of ethyl 1-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 20892985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).