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

C20H19FN4OS — CID 7215393

IUPAC(2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1F)[C@@H]1CCCN1c1nc(Cc2ccccc2)ns1
InChIInChI=1S/C20H19FN4OS/c21-15-9-4-5-10-16(15)22-19(26)17-11-6-12-25(17)20-23-18(24-27-20)13-14-7-2-1-3-8-14/h1-5,7-10,17H,6,11-13H2,(H,22,26)/t17-/m0/s1
InChIKeyMSYNSWZDROPDLU-KRWDZBQOSA-N
MW382.46 g/mol
LogP3.88
Rot. Bonds5

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

(2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide (PubChem CID 7215393) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is (2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
PubChem CID7215393
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name(2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1F)[C@@H]1CCCN1c1nc(Cc2ccccc2)ns1
InChIInChI=1S/C20H19FN4OS/c21-15-9-4-5-10-16(15)22-19(26)17-11-6-12-25(17)20-23-18(24-27-20)13-14-7-2-1-3-8-14/h1-5,7-10,17H,6,11-13H2,(H,22,26)/t17-/m0/s1
InChIKeyMSYNSWZDROPDLU-KRWDZBQOSA-N
XLogP3.88
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-fluorophenyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 7237937
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)piperidine-3-carboxamide
CID 3975297
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 42775758
(2R)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 7249412
(2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpyrrolidine-2-carboxamide
CID 7296377
(2S)-N-(4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 7361583
1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 3283685
(2R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2R)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide
CID 7283465
1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 42775734
ethyl 4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 42775754
N-butyl-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 4611709
1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
CID 3279163

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide (CID 7215393) is (2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide is O=C(Nc1ccccc1F)[C@@H]1CCCN1c1nc(Cc2ccccc2)ns1.
What is the InChIKey of (2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide?
The InChIKey is MSYNSWZDROPDLU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19FN4OS/c21-15-9-4-5-10-16(15)22-19(26)17-11-6-12-25(17)20-23-18(24-27-20)13-14-7-2-1-3-8-14/h1-5,7-10,17H,6,11-13H2,(H,22,26)/t17-/m0/s1.
What are the key properties of (2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide?
(2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 3.88, 5 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-(2-fluorophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 7215393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).