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

C18H24N4OS — CID 7296377

IUPAC(2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpyrrolidine-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1CCCN1c1nc(Cc2ccccc2)ns1
InChIInChI=1S/C18H24N4OS/c1-2-3-11-19-17(23)15-10-7-12-22(15)18-20-16(21-24-18)13-14-8-5-4-6-9-14/h4-6,8-9,15H,2-3,7,10-13H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyNXWJDOUHAZICSU-HNNXBMFYSA-N
MW344.48 g/mol
LogP3.01
Rot. Bonds7

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

(2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpyrrolidine-2-carboxamide (PubChem CID 7296377) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpyrrolidine-2-carboxamide
PubChem CID7296377
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpyrrolidine-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1CCCN1c1nc(Cc2ccccc2)ns1
InChIInChI=1S/C18H24N4OS/c1-2-3-11-19-17(23)15-10-7-12-22(15)18-20-16(21-24-18)13-14-8-5-4-6-9-14/h4-6,8-9,15H,2-3,7,10-13H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyNXWJDOUHAZICSU-HNNXBMFYSA-N
XLogP3.01
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 4611709
1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 3283685
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpiperidine-4-carboxamide
CID 3963425
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 42775758
(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-pentylpiperidine-3-carboxamide
CID 7499362
1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
CID 3279163
(2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
CID 7215393
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-propylpiperidine-3-carboxamide
CID 4552243
ethyl 4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 42775754
(2S)-N-(4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 7361583
1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 42775734
(2R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2R)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide
CID 7283465

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpyrrolidine-2-carboxamide (CID 7296377) is (2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpyrrolidine-2-carboxamide is CCCCNC(=O)[C@@H]1CCCN1c1nc(Cc2ccccc2)ns1.
What is the InChIKey of (2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpyrrolidine-2-carboxamide?
The InChIKey is NXWJDOUHAZICSU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-2-3-11-19-17(23)15-10-7-12-22(15)18-20-16(21-24-18)13-14-8-5-4-6-9-14/h4-6,8-9,15H,2-3,7,10-13H2,1H3,(H,19,23)/t15-/m0/s1.
What are the key properties of (2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpyrrolidine-2-carboxamide?
(2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpyrrolidine-2-carboxamide has a molecular weight of 344.48 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpyrrolidine-2-carboxamide is sourced from PubChem (CID 7296377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).