(3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

C15H12FN5O2S2 — CID 7483887

IUPAC(3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESN#CCSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)s1
InChIInChI=1S/C15H12FN5O2S2/c16-10-1-3-11(4-2-10)21-8-9(7-12(21)22)13(23)18-14-19-20-15(25-14)24-6-5-17/h1-4,9H,6-8H2,(H,18,19,23)/t9-/m0/s1
InChIKeyHABSCTXTVUIFRS-VIFPVBQESA-N
MW377.43 g/mol
LogP2.28
Rot. Bonds5

About (3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 7483887) has the molecular formula C15H12FN5O2S2 and a molecular weight of 377.43 g/mol. Its IUPAC name is (3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID7483887
Molecular FormulaC15H12FN5O2S2
Molecular Weight377.43 g/mol
Exact Mass377.04
IUPAC Name(3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESN#CCSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)s1
InChIInChI=1S/C15H12FN5O2S2/c16-10-1-3-11(4-2-10)21-8-9(7-12(21)22)13(23)18-14-19-20-15(25-14)24-6-5-17/h1-4,9H,6-8H2,(H,18,19,23)/t9-/m0/s1
InChIKeyHABSCTXTVUIFRS-VIFPVBQESA-N
XLogP2.28
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 52.28
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-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7483326
(3S)-1-(4-fluorophenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 7483866
(3R)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 40867872
(3S)-1-(4-methylphenyl)-5-oxo-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7483526
(3R)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7476675
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 2413273
1-(4-fluorophenyl)-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17321835
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 55610254
(3S)-1-(3,4-dimethylphenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 7200092
(3S)-1-(4-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 7483767
(3R)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7369876
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 7483887) is (3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is N#CCSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)s1.
What is the InChIKey of (3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is HABSCTXTVUIFRS-VIFPVBQESA-N. The full InChI is InChI=1S/C15H12FN5O2S2/c16-10-1-3-11(4-2-10)21-8-9(7-12(21)22)13(23)18-14-19-20-15(25-14)24-6-5-17/h1-4,9H,6-8H2,(H,18,19,23)/t9-/m0/s1.
What are the key properties of (3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 377.43 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 7483887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).