(2S)-N-(2-fluorophenyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide

C21H21FN4O2S — CID 7237937

IUPAC(2S)-N-(2-fluorophenyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(Cc2nsc(N3CCC[C@H]3C(=O)Nc3ccccc3F)n2)c1
InChIInChI=1S/C21H21FN4O2S/c1-28-15-7-4-6-14(12-15)13-19-24-21(29-25-19)26-11-5-10-18(26)20(27)23-17-9-3-2-8-16(17)22/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,23,27)/t18-/m0/s1
InChIKeyNOPPEJWZJNGOIP-SFHVURJKSA-N
MW412.49 g/mol
LogP3.88
Rot. Bonds6

About (2S)-N-(2-fluorophenyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide

(2S)-N-(2-fluorophenyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 7237937) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is (2S)-N-(2-fluorophenyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-fluorophenyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
PubChem CID7237937
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name(2S)-N-(2-fluorophenyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(Cc2nsc(N3CCC[C@H]3C(=O)Nc3ccccc3F)n2)c1
InChIInChI=1S/C21H21FN4O2S/c1-28-15-7-4-6-14(12-15)13-19-24-21(29-25-19)26-11-5-10-18(26)20(27)23-17-9-3-2-8-16(17)22/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,23,27)/t18-/m0/s1
InChIKeyNOPPEJWZJNGOIP-SFHVURJKSA-N
XLogP3.88
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
CID 7215393
(2R)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2S)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide
CID 7327020
(2R)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 7362003
[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 42778251
N-(furan-2-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 4235962
[(2S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 7235054
(4-benzylpiperazin-1-yl)-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone
CID 3278017
1-(2-fluorophenyl)-3-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 3286131
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)piperidine-3-carboxamide
CID 3975297
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 4285488
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 42775758
N-cyclopropyl-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
CID 5027741

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-fluorophenyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(2-fluorophenyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide (CID 7237937) is (2S)-N-(2-fluorophenyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-fluorophenyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-fluorophenyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide is COc1cccc(Cc2nsc(N3CCC[C@H]3C(=O)Nc3ccccc3F)n2)c1.
What is the InChIKey of (2S)-N-(2-fluorophenyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is NOPPEJWZJNGOIP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-28-15-7-4-6-14(12-15)13-19-24-21(29-25-19)26-11-5-10-18(26)20(27)23-17-9-3-2-8-16(17)22/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,23,27)/t18-/m0/s1.
What are the key properties of (2S)-N-(2-fluorophenyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide?
(2S)-N-(2-fluorophenyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-fluorophenyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 7237937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).