(3R)-1-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C14H22N4O3S2 — CID 9399849

IUPAC(3R)-1-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1C[C@H](C(=O)Nc2nnc(SCCOC)s2)CC1=O
InChIInChI=1S/C14H22N4O3S2/c1-3-4-5-18-9-10(8-11(18)19)12(20)15-13-16-17-14(23-13)22-7-6-21-2/h10H,3-9H2,1-2H3,(H,15,16,20)/t10-/m1/s1
InChIKeyRRPILHVGTLOBCM-SNVBAGLBSA-N
MW358.49 g/mol
LogP1.86
Rot. Bonds9

About (3R)-1-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

(3R)-1-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 9399849) has the molecular formula C14H22N4O3S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is (3R)-1-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID9399849
Molecular FormulaC14H22N4O3S2
Molecular Weight358.49 g/mol
Exact Mass358.11
IUPAC Name(3R)-1-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1C[C@H](C(=O)Nc2nnc(SCCOC)s2)CC1=O
InChIInChI=1S/C14H22N4O3S2/c1-3-4-5-18-9-10(8-11(18)19)12(20)15-13-16-17-14(23-13)22-7-6-21-2/h10H,3-9H2,1-2H3,(H,15,16,20)/t10-/m1/s1
InChIKeyRRPILHVGTLOBCM-SNVBAGLBSA-N
XLogP1.86
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9398871
(3R)-1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 40590696
(3S)-1-butyl-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9399422
(3R)-1-butyl-5-oxo-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 9399775
1-(4-ethoxyphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 6494531
1-(3,4-dimethylphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17082422
N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120708
(3S)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 9399696
(3S)-1-butyl-5-oxo-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 9400198
(3S)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxopyrrolidine-3-carboxylic acid
CID 95129544
(3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7483668
(3S)-1-butyl-N-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9399021

Frequently Asked Questions

What is the IUPAC name of (3R)-1-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 9399849) is (3R)-1-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is CCCCN1C[C@H](C(=O)Nc2nnc(SCCOC)s2)CC1=O.
What is the InChIKey of (3R)-1-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is RRPILHVGTLOBCM-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H22N4O3S2/c1-3-4-5-18-9-10(8-11(18)19)12(20)15-13-16-17-14(23-13)22-7-6-21-2/h10H,3-9H2,1-2H3,(H,15,16,20)/t10-/m1/s1.
What are the key properties of (3R)-1-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 358.49 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9399849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).