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

C22H22N4O4S — CID 40963991

IUPAC(3S)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCOc1ccc(Cc2nnc(NC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)s2)cc1OC
InChIInChI=1S/C22H22N4O4S/c1-29-17-9-8-14(10-18(17)30-2)11-19-24-25-22(31-19)23-21(28)15-12-20(27)26(13-15)16-6-4-3-5-7-16/h3-10,15H,11-13H2,1-2H3,(H,23,25,28)/t15-/m0/s1
InChIKeyTZRLRDKULPNWGB-HNNXBMFYSA-N
MW438.51 g/mol
LogP3.14
Rot. Bonds7

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

(3S)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 40963991) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is (3S)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID40963991
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name(3S)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCOc1ccc(Cc2nnc(NC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)s2)cc1OC
InChIInChI=1S/C22H22N4O4S/c1-29-17-9-8-14(10-18(17)30-2)11-19-24-25-22(31-19)23-21(28)15-12-20(27)26(13-15)16-6-4-3-5-7-16/h3-10,15H,11-13H2,1-2H3,(H,23,25,28)/t15-/m0/s1
InChIKeyTZRLRDKULPNWGB-HNNXBMFYSA-N
XLogP3.14
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17309387
1-(4-acetamidophenyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17120192
(3S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7268966
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120937
(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
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17080597
(3R)-1-(3-methoxyphenyl)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41145410
(3S)-1-(2-methoxyphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 39043011
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082058
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
CID 155503297
(3S)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388341

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (CID 40963991) is (3S)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is COc1ccc(Cc2nnc(NC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)s2)cc1OC.
What is the InChIKey of (3S)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is TZRLRDKULPNWGB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-29-17-9-8-14(10-18(17)30-2)11-19-24-25-22(31-19)23-21(28)15-12-20(27)26(13-15)16-6-4-3-5-7-16/h3-10,15H,11-13H2,1-2H3,(H,23,25,28)/t15-/m0/s1.
What are the key properties of (3S)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
(3S)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 40963991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).