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

C22H22N4O3S — CID 51972346

IUPAC(2S,3S)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide
SMILESCOc1ccc(Cc2nnc(NC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3ccccc3)s2)cc1
InChIInChI=1S/C22H22N4O3S/c1-26-19(27)13-17(20(26)15-6-4-3-5-7-15)21(28)23-22-25-24-18(30-22)12-14-8-10-16(29-2)11-9-14/h3-11,17,20H,12-13H2,1-2H3,(H,23,25,28)/t17-,20+/m0/s1
InChIKeyPSWZRQGUYVEBAF-FXAWDEMLSA-N
MW422.51 g/mol
LogP3.30
Rot. Bonds6

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

(2S,3S)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide (PubChem CID 51972346) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is (2S,3S)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide
PubChem CID51972346
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name(2S,3S)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide
SMILESCOc1ccc(Cc2nnc(NC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3ccccc3)s2)cc1
InChIInChI=1S/C22H22N4O3S/c1-26-19(27)13-17(20(26)15-6-4-3-5-7-15)21(28)23-22-25-24-18(30-22)12-14-8-10-16(29-2)11-9-14/h3-11,17,20H,12-13H2,1-2H3,(H,23,25,28)/t17-,20+/m0/s1
InChIKeyPSWZRQGUYVEBAF-FXAWDEMLSA-N
XLogP3.30
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-fluorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 17152768
(2R,3R)-N-(2-methoxyphenyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide
CID 29136953
1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 2852936
(2R,3R)-1-methyl-5-oxo-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-2-phenylpyrrolidine-3-carboxamide
CID 51972769
(2R,3S)-1-methyl-5-oxo-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-2-phenylpyrrolidine-3-carboxamide
CID 51972771
(3S)-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51717909
1-(3,5-dimethylphenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17120915
(2R,3R)-1-methyl-5-oxo-2-phenyl-N-pyridin-2-ylpyrrolidine-3-carboxamide
CID 29131786
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 3151641
(2S,3R)-N-(4-methoxyphenyl)-1-methyl-6-oxo-2-phenylpiperidine-3-carboxamide
CID 29132160
N-(4-methoxyphenyl)-1-methyl-6-oxo-2-phenylpiperidine-3-carboxamide
CID 42651543
1-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea
CID 155927238

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide (CID 51972346) is (2S,3S)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide is COc1ccc(Cc2nnc(NC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3ccccc3)s2)cc1.
What is the InChIKey of (2S,3S)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide?
The InChIKey is PSWZRQGUYVEBAF-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-26-19(27)13-17(20(26)15-6-4-3-5-7-15)21(28)23-22-25-24-18(30-22)12-14-8-10-16(29-2)11-9-14/h3-11,17,20H,12-13H2,1-2H3,(H,23,25,28)/t17-,20+/m0/s1.
What are the key properties of (2S,3S)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide?
(2S,3S)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 51972346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).