(3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide

C22H20N4O4S2 — CID 41105956

IUPAC(3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1N1C[C@@H](C(=O)Nc2nnc(SCC(=O)c3ccccc3)s2)CC1=O
InChIInChI=1S/C22H20N4O4S2/c1-30-18-10-6-5-9-16(18)26-12-15(11-19(26)28)20(29)23-21-24-25-22(32-21)31-13-17(27)14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3,(H,23,24,29)/t15-/m0/s1
InChIKeyRRLLNHPTESIOGQ-HNNXBMFYSA-N
MW468.56 g/mol
LogP3.51
Rot. Bonds8

About (3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide

(3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 41105956) has the molecular formula C22H20N4O4S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is (3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID41105956
Molecular FormulaC22H20N4O4S2
Molecular Weight468.56 g/mol
Exact Mass468.09
IUPAC Name(3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1N1C[C@@H](C(=O)Nc2nnc(SCC(=O)c3ccccc3)s2)CC1=O
InChIInChI=1S/C22H20N4O4S2/c1-30-18-10-6-5-9-16(18)26-12-15(11-19(26)28)20(29)23-21-24-25-22(32-21)31-13-17(27)14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3,(H,23,24,29)/t15-/m0/s1
InChIKeyRRLLNHPTESIOGQ-HNNXBMFYSA-N
XLogP3.51
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7483668
1-(2-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 24892690
(3S)-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40846571
(3S)-N-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40866804
1-(2-methoxyphenyl)-5-oxo-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 44906160
(3R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51720446
(3S)-1-(2-methoxyphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 39043011
N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17308367
1-(4-methoxyphenyl)-5-oxo-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17308388
N-(3,4-dimethoxyphenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51159017
(3R)-1-(2-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 25374869
(3R)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7476675

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide (CID 41105956) is (3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide is COc1ccccc1N1C[C@@H](C(=O)Nc2nnc(SCC(=O)c3ccccc3)s2)CC1=O.
What is the InChIKey of (3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is RRLLNHPTESIOGQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20N4O4S2/c1-30-18-10-6-5-9-16(18)26-12-15(11-19(26)28)20(29)23-21-24-25-22(32-21)31-13-17(27)14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3,(H,23,24,29)/t15-/m0/s1.
What are the key properties of (3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
(3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 41105956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).