1-tert-butyl-N-[5-[2-(2-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C19H23ClN4O3S — CID 46978078

IUPAC1-tert-butyl-N-[5-[2-(2-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1CC(C(=O)Nc2nnc(CCOc3ccccc3Cl)s2)CC1=O
InChIInChI=1S/C19H23ClN4O3S/c1-19(2,3)24-11-12(10-16(24)25)17(26)21-18-23-22-15(28-18)8-9-27-14-7-5-4-6-13(14)20/h4-7,12H,8-11H2,1-3H3,(H,21,23,26)
InChIKeyVZIWJJKNOUUVOL-UHFFFAOYSA-N
MW422.94 g/mol
LogP3.40
Rot. Bonds6

About 1-tert-butyl-N-[5-[2-(2-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

1-tert-butyl-N-[5-[2-(2-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 46978078) has the molecular formula C19H23ClN4O3S and a molecular weight of 422.94 g/mol. Its IUPAC name is 1-tert-butyl-N-[5-[2-(2-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[5-[2-(2-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID46978078
Molecular FormulaC19H23ClN4O3S
Molecular Weight422.94 g/mol
Exact Mass422.12
IUPAC Name1-tert-butyl-N-[5-[2-(2-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1CC(C(=O)Nc2nnc(CCOc3ccccc3Cl)s2)CC1=O
InChIInChI=1S/C19H23ClN4O3S/c1-19(2,3)24-11-12(10-16(24)25)17(26)21-18-23-22-15(28-18)8-9-27-14-7-5-4-6-13(14)20/h4-7,12H,8-11H2,1-3H3,(H,21,23,26)
InChIKeyVZIWJJKNOUUVOL-UHFFFAOYSA-N
XLogP3.40
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 9352606
(5S)-N-[5-[2-(2-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 93242367
1-[(4-fluorophenyl)methyl]-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 42655677
(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 9373740
(3S)-1-(2-methoxyphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 39043011
(3R)-1-(3-chloro-4-methylphenyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 7438249
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17080597
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17080771
(3S)-1-cyclopentyl-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 9364804
1-benzyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 4883514
1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 6497453
(3R)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7337096

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[5-[2-(2-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[5-[2-(2-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 46978078) is 1-tert-butyl-N-[5-[2-(2-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[5-[2-(2-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[5-[2-(2-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is CC(C)(C)N1CC(C(=O)Nc2nnc(CCOc3ccccc3Cl)s2)CC1=O.
What is the InChIKey of 1-tert-butyl-N-[5-[2-(2-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is VZIWJJKNOUUVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3S/c1-19(2,3)24-11-12(10-16(24)25)17(26)21-18-23-22-15(28-18)8-9-27-14-7-5-4-6-13(14)20/h4-7,12H,8-11H2,1-3H3,(H,21,23,26).
What are the key properties of 1-tert-butyl-N-[5-[2-(2-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-tert-butyl-N-[5-[2-(2-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 422.94 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[5-[2-(2-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46978078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).