(2S)-2-[[5-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid

C17H18N4O4S2 — CID 7483571

IUPAC(2S)-2-[[5-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1ccc(N2C[C@@H](C(=O)Nc3nnc(S[C@@H](C)C(=O)O)s3)CC2=O)cc1
InChIInChI=1S/C17H18N4O4S2/c1-9-3-5-12(6-4-9)21-8-11(7-13(21)22)14(23)18-16-19-20-17(27-16)26-10(2)15(24)25/h3-6,10-11H,7-8H2,1-2H3,(H,24,25)(H,18,19,23)/t10-,11-/m0/s1
InChIKeyJVPQEEQCTUYLKZ-QWRGUYRKSA-N
MW406.49 g/mol
LogP2.40
Rot. Bonds6

About (2S)-2-[[5-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid

(2S)-2-[[5-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 7483571) has the molecular formula C17H18N4O4S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (2S)-2-[[5-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID7483571
Molecular FormulaC17H18N4O4S2
Molecular Weight406.49 g/mol
Exact Mass406.08
IUPAC Name(2S)-2-[[5-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1ccc(N2C[C@@H](C(=O)Nc3nnc(S[C@@H](C)C(=O)O)s3)CC2=O)cc1
InChIInChI=1S/C17H18N4O4S2/c1-9-3-5-12(6-4-9)21-8-11(7-13(21)22)14(23)18-16-19-20-17(27-16)26-10(2)15(24)25/h3-6,10-11H,7-8H2,1-2H3,(H,24,25)(H,18,19,23)/t10-,11-/m0/s1
InChIKeyJVPQEEQCTUYLKZ-QWRGUYRKSA-N
XLogP2.40
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.40
H-Bond Donors ≤ 52
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

(2R)-2-[[5-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 7483650
(3R)-N-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7483501
(3S)-1-(4-methylphenyl)-5-oxo-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7483526
(3S)-N-[5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7483541
(3R)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40866427
1-(4-methylphenyl)-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17321540
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120997
(2S)-2-[[5-[[(3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 7483371
1-(4-methylphenyl)-5-oxo-N-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17321525
(3R)-N-[5-[(2S)-1-(dimethylamino)-1,3-dioxobutan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 41105908
(3S)-1-(4-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 7483767
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17151965

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of (2S)-2-[[5-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (CID 7483571) is (2S)-2-[[5-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-[[5-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(S[C@@H](C)C(=O)O)s3)CC2=O)cc1.
What is the InChIKey of (2S)-2-[[5-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is JVPQEEQCTUYLKZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H18N4O4S2/c1-9-3-5-12(6-4-9)21-8-11(7-13(21)22)14(23)18-16-19-20-17(27-16)26-10(2)15(24)25/h3-6,10-11H,7-8H2,1-2H3,(H,24,25)(H,18,19,23)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[[5-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
(2S)-2-[[5-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 406.49 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 7483571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).