(3S)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide

C18H22N4O2S — CID 9399696

IUPAC(3S)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1C[C@@H](C(=O)Nc2nnc(Cc3ccccc3)s2)CC1=O
InChIInChI=1S/C18H22N4O2S/c1-2-3-9-22-12-14(11-16(22)23)17(24)19-18-21-20-15(25-18)10-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H,19,21,24)/t14-/m0/s1
InChIKeyGDWYJMIZVCXFIB-AWEZNQCLSA-N
MW358.47 g/mol
LogP2.72
Rot. Bonds7

About (3S)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide

(3S)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 9399696) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is (3S)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide
PubChem CID9399696
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name(3S)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1C[C@@H](C(=O)Nc2nnc(Cc3ccccc3)s2)CC1=O
InChIInChI=1S/C18H22N4O2S/c1-2-3-9-22-12-14(11-16(22)23)17(24)19-18-21-20-15(25-18)10-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H,19,21,24)/t14-/m0/s1
InChIKeyGDWYJMIZVCXFIB-AWEZNQCLSA-N
XLogP2.72
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-butyl-5-oxo-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 9400198
(3R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 41178293
(3R)-1-butyl-5-oxo-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 9399775
1-benzyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 4883514
(3R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 9352606
(3R)-1-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9398871
(3S)-1-butyl-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9399422
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120937
N-(1,3-benzothiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17082469
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17193804
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 (3S)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide (CID 9399696) is (3S)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide is CCCCN1C[C@@H](C(=O)Nc2nnc(Cc3ccccc3)s2)CC1=O.
What is the InChIKey of (3S)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GDWYJMIZVCXFIB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-2-3-9-22-12-14(11-16(22)23)17(24)19-18-21-20-15(25-18)10-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H,19,21,24)/t14-/m0/s1.
What are the key properties of (3S)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 358.47 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9399696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).