(3S)-1-(4-fluorophenyl)-5-oxo-N-[5-[(2R)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

C22H21FN4O2S — CID 40932366

IUPAC(3S)-1-(4-fluorophenyl)-5-oxo-N-[5-[(2R)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESC[C@H](Cc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)s1)c1ccccc1
InChIInChI=1S/C22H21FN4O2S/c1-14(15-5-3-2-4-6-15)11-19-25-26-22(30-19)24-21(29)16-12-20(28)27(13-16)18-9-7-17(23)8-10-18/h2-10,14,16H,11-13H2,1H3,(H,24,26,29)/t14-,16+/m1/s1
InChIKeyNZTVFTUYWWPVEJ-ZBFHGGJFSA-N
MW424.50 g/mol
LogP4.01
Rot. Bonds6

About (3S)-1-(4-fluorophenyl)-5-oxo-N-[5-[(2R)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

(3S)-1-(4-fluorophenyl)-5-oxo-N-[5-[(2R)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 40932366) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)-5-oxo-N-[5-[(2R)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)-5-oxo-N-[5-[(2R)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID40932366
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name(3S)-1-(4-fluorophenyl)-5-oxo-N-[5-[(2R)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESC[C@H](Cc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)s1)c1ccccc1
InChIInChI=1S/C22H21FN4O2S/c1-14(15-5-3-2-4-6-15)11-19-25-26-22(30-19)24-21(29)16-12-20(28)27(13-16)18-9-7-17(23)8-10-18/h2-10,14,16H,11-13H2,1H3,(H,24,26,29)/t14-,16+/m1/s1
InChIKeyNZTVFTUYWWPVEJ-ZBFHGGJFSA-N
XLogP4.01
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylphenyl)-5-oxo-N-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17321525
1-(4-ethylphenyl)-5-oxo-N-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17082120
1-(3-methylphenyl)-5-oxo-N-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17120741
1-(3-chloro-4-methylphenyl)-5-oxo-N-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17081014
(3S)-5-oxo-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9402271
1-(4-fluorophenyl)-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17321835
(3R)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7369876
(3S)-1-butyl-5-oxo-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 9400198
1-(2-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 45492097
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17080597
(3S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7268966
(3S)-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51717909

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)-5-oxo-N-[5-[(2R)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-fluorophenyl)-5-oxo-N-[5-[(2R)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 40932366) is (3S)-1-(4-fluorophenyl)-5-oxo-N-[5-[(2R)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)-5-oxo-N-[5-[(2R)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-fluorophenyl)-5-oxo-N-[5-[(2R)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is C[C@H](Cc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)s1)c1ccccc1.
What is the InChIKey of (3S)-1-(4-fluorophenyl)-5-oxo-N-[5-[(2R)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is NZTVFTUYWWPVEJ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-14(15-5-3-2-4-6-15)11-19-25-26-22(30-19)24-21(29)16-12-20(28)27(13-16)18-9-7-17(23)8-10-18/h2-10,14,16H,11-13H2,1H3,(H,24,26,29)/t14-,16+/m1/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)-5-oxo-N-[5-[(2R)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
(3S)-1-(4-fluorophenyl)-5-oxo-N-[5-[(2R)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorophenyl)-5-oxo-N-[5-[(2R)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 40932366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).