5-[2-(furan-2-yl)ethyl]-3-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2H-1,3,4-thiadiazole-2-carboxamide

C25H31N5O3S — CID 138540781

IUPAC5-[2-(furan-2-yl)ethyl]-3-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2H-1,3,4-thiadiazole-2-carboxamide
SMILESNC(=O)C1SC(CCc2ccco2)=NN1C1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1
InChIInChI=1S/C25H31N5O3S/c26-24(32)25-30(27-22(34-25)11-10-21-5-4-14-33-21)20-15-23(31)29(17-20)19-8-6-18(7-9-19)16-28-12-2-1-3-13-28/h4-9,14,20,25H,1-3,10-13,15-17H2,(H2,26,32)
InChIKeyHLLDLFQYFBXJCI-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.18
Rot. Bonds8

About 5-[2-(furan-2-yl)ethyl]-3-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2H-1,3,4-thiadiazole-2-carboxamide

5-[2-(furan-2-yl)ethyl]-3-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2H-1,3,4-thiadiazole-2-carboxamide (PubChem CID 138540781) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 5-[2-(furan-2-yl)ethyl]-3-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2H-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[2-(furan-2-yl)ethyl]-3-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2H-1,3,4-thiadiazole-2-carboxamide
PubChem CID138540781
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name5-[2-(furan-2-yl)ethyl]-3-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2H-1,3,4-thiadiazole-2-carboxamide
SMILESNC(=O)C1SC(CCc2ccco2)=NN1C1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1
InChIInChI=1S/C25H31N5O3S/c26-24(32)25-30(27-22(34-25)11-10-21-5-4-14-33-21)20-15-23(31)29(17-20)19-8-6-18(7-9-19)16-28-12-2-1-3-13-28/h4-9,14,20,25H,1-3,10-13,15-17H2,(H2,26,32)
InChIKeyHLLDLFQYFBXJCI-UHFFFAOYSA-N
XLogP3.18
TPSA95.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(furan-2-yl)ethyl]-N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 122445837
5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122445928
5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712798
[2-methyl-1-[(3R)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]propan-2-yl] carbamate
CID 175314432
N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3,4-thiadiazole-2-carboxamide
CID 122445905
S-[[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168668762
(3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94077375
5-oxo-1-[4-(pyrazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 168698340
1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 141499109
(3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 122445933
5-[2-(4-chlorophenyl)ethyl]-N-[(3R)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 134190332
(3R)-N,N-bis(furan-2-ylmethyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 35767497

Frequently Asked Questions

What is the IUPAC name of 5-[2-(furan-2-yl)ethyl]-3-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2H-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[2-(furan-2-yl)ethyl]-3-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2H-1,3,4-thiadiazole-2-carboxamide (CID 138540781) is 5-[2-(furan-2-yl)ethyl]-3-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2H-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[2-(furan-2-yl)ethyl]-3-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2H-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[2-(furan-2-yl)ethyl]-3-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2H-1,3,4-thiadiazole-2-carboxamide is NC(=O)C1SC(CCc2ccco2)=NN1C1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1.
What is the InChIKey of 5-[2-(furan-2-yl)ethyl]-3-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2H-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is HLLDLFQYFBXJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c26-24(32)25-30(27-22(34-25)11-10-21-5-4-14-33-21)20-15-23(31)29(17-20)19-8-6-18(7-9-19)16-28-12-2-1-3-13-28/h4-9,14,20,25H,1-3,10-13,15-17H2,(H2,26,32).
What are the key properties of 5-[2-(furan-2-yl)ethyl]-3-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2H-1,3,4-thiadiazole-2-carboxamide?
5-[2-(furan-2-yl)ethyl]-3-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2H-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(furan-2-yl)ethyl]-3-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2H-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 138540781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).