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

C16H18N4O3S — CID 56959522

IUPAC(3S)-3-hydroxy-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCc1nnc(CCNC(=O)[C@@]2(O)CCN(c3ccccc3)C2=O)s1
InChIInChI=1S/C16H18N4O3S/c1-11-18-19-13(24-11)7-9-17-14(21)16(23)8-10-20(15(16)22)12-5-3-2-4-6-12/h2-6,23H,7-10H2,1H3,(H,17,21)/t16-/m0/s1
InChIKeyJUGMWZYMIMVYPS-INIZCTEOSA-N
MW346.41 g/mol
LogP0.67
Rot. Bonds5

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

(3S)-3-hydroxy-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 56959522) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is (3S)-3-hydroxy-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-3-hydroxy-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID56959522
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name(3S)-3-hydroxy-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCc1nnc(CCNC(=O)[C@@]2(O)CCN(c3ccccc3)C2=O)s1
InChIInChI=1S/C16H18N4O3S/c1-11-18-19-13(24-11)7-9-17-14(21)16(23)8-10-20(15(16)22)12-5-3-2-4-6-12/h2-6,23H,7-10H2,1H3,(H,17,21)/t16-/m0/s1
InChIKeyJUGMWZYMIMVYPS-INIZCTEOSA-N
XLogP0.67
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-3-hydroxy-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide (CID 56959522) is (3S)-3-hydroxy-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-3-hydroxy-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-3-hydroxy-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide is Cc1nnc(CCNC(=O)[C@@]2(O)CCN(c3ccccc3)C2=O)s1.
What is the InChIKey of (3S)-3-hydroxy-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is JUGMWZYMIMVYPS-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-11-18-19-13(24-11)7-9-17-14(21)16(23)8-10-20(15(16)22)12-5-3-2-4-6-12/h2-6,23H,7-10H2,1H3,(H,17,21)/t16-/m0/s1.
What are the key properties of (3S)-3-hydroxy-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide?
(3S)-3-hydroxy-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 56959522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).