(3S)-1-(4-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

C15H16N4O3S2 — CID 7483767

IUPAC(3S)-1-(4-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)Nc3nnc(SC)s3)CC2=O)cc1
InChIInChI=1S/C15H16N4O3S2/c1-22-11-5-3-10(4-6-11)19-8-9(7-12(19)20)13(21)16-14-17-18-15(23-2)24-14/h3-6,9H,7-8H2,1-2H3,(H,16,17,21)/t9-/m0/s1
InChIKeyJIBMVFGXINZEFU-VIFPVBQESA-N
MW364.45 g/mol
LogP2.26
Rot. Bonds5

About (3S)-1-(4-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-(4-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 7483767) has the molecular formula C15H16N4O3S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (3S)-1-(4-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID7483767
Molecular FormulaC15H16N4O3S2
Molecular Weight364.45 g/mol
Exact Mass364.07
IUPAC Name(3S)-1-(4-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)Nc3nnc(SC)s3)CC2=O)cc1
InChIInChI=1S/C15H16N4O3S2/c1-22-11-5-3-10(4-6-11)19-8-9(7-12(19)20)13(21)16-14-17-18-15(23-2)24-14/h3-6,9H,7-8H2,1-2H3,(H,16,17,21)/t9-/m0/s1
InChIKeyJIBMVFGXINZEFU-VIFPVBQESA-N
XLogP2.26
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7369838
1-(4-methoxyphenyl)-5-oxo-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17308388
1-(2-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 24892690
(3R)-1-(4-methoxyphenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 40834154
1-(4-methoxyphenyl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17204156
N-[5-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17322015
(3S)-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51717909
1-(4-ethoxyphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 6494531
(3R)-N,1-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704239
N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 16815773
1-(4-ethylphenyl)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17082119
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17309387

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 7483767) is (3S)-1-(4-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2C[C@@H](C(=O)Nc3nnc(SC)s3)CC2=O)cc1.
What is the InChIKey of (3S)-1-(4-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JIBMVFGXINZEFU-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16N4O3S2/c1-22-11-5-3-10(4-6-11)19-8-9(7-12(19)20)13(21)16-14-17-18-15(23-2)24-14/h3-6,9H,7-8H2,1-2H3,(H,16,17,21)/t9-/m0/s1.
What are the key properties of (3S)-1-(4-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(4-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 7483767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).