ethyl 1-[1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbonyl]piperidine-4-carboxylate

C20H29N5O4S — CID 20958117

IUPACethyl 1-[1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCCN(c3nnc(N4CCCC4=O)s3)C2)CC1
InChIInChI=1S/C20H29N5O4S/c1-2-29-18(28)14-7-11-23(12-8-14)17(27)15-5-3-9-24(13-15)19-21-22-20(30-19)25-10-4-6-16(25)26/h14-15H,2-13H2,1H3
InChIKeyYBTVTXPTOHWBOJ-UHFFFAOYSA-N
MW435.55 g/mol
LogP1.68
Rot. Bonds5

About ethyl 1-[1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbonyl]piperidine-4-carboxylate

ethyl 1-[1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 20958117) has the molecular formula C20H29N5O4S and a molecular weight of 435.55 g/mol. Its IUPAC name is ethyl 1-[1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbonyl]piperidine-4-carboxylate
PubChem CID20958117
Molecular FormulaC20H29N5O4S
Molecular Weight435.55 g/mol
Exact Mass435.19
IUPAC Nameethyl 1-[1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCCN(c3nnc(N4CCCC4=O)s3)C2)CC1
InChIInChI=1S/C20H29N5O4S/c1-2-29-18(28)14-7-11-23(12-8-14)17(27)15-5-3-9-24(13-15)19-21-22-20(30-19)25-10-4-6-16(25)26/h14-15H,2-13H2,1H3
InChIKeyYBTVTXPTOHWBOJ-UHFFFAOYSA-N
XLogP1.68
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxylate
CID 65208891
1-[5-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
CID 20958127
ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 90609936
ethyl 4-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 46281699
N-(3-methoxypropyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 22513495
N-[(4-ethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 22513523
1-[5-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
CID 92710713
(3R)-N-[(4-ethylphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92716296
(3S)-N-[2-(dipropylamino)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92710753
ethyl 1-[(3R)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 95115378
ethyl 1-[1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 53038525
(3R)-N-[(4-methylphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92710814

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbonyl]piperidine-4-carboxylate (CID 20958117) is ethyl 1-[1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CCCN(c3nnc(N4CCCC4=O)s3)C2)CC1.
What is the InChIKey of ethyl 1-[1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is YBTVTXPTOHWBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4S/c1-2-29-18(28)14-7-11-23(12-8-14)17(27)15-5-3-9-24(13-15)19-21-22-20(30-19)25-10-4-6-16(25)26/h14-15H,2-13H2,1H3.
What are the key properties of ethyl 1-[1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 20958117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).