(2S)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C19H17FN4O2S3 — CID 2469815

IUPAC(2S)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nnc(SCc2ccc(F)cc2)s1)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C19H17FN4O2S3/c20-13-7-5-12(6-8-13)11-28-19-23-22-18(29-19)21-16(25)14-3-1-9-24(14)17(26)15-4-2-10-27-15/h2,4-8,10,14H,1,3,9,11H2,(H,21,22,25)/t14-/m0/s1
InChIKeyCALVXMHMLHKARY-AWEZNQCLSA-N
MW448.57 g/mol
LogP4.27
Rot. Bonds6

About (2S)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 2469815) has the molecular formula C19H17FN4O2S3 and a molecular weight of 448.57 g/mol. Its IUPAC name is (2S)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID2469815
Molecular FormulaC19H17FN4O2S3
Molecular Weight448.57 g/mol
Exact Mass448.05
IUPAC Name(2S)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nnc(SCc2ccc(F)cc2)s1)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C19H17FN4O2S3/c20-13-7-5-12(6-8-13)11-28-19-23-22-18(29-19)21-16(25)14-3-1-9-24(14)17(26)15-4-2-10-27-15/h2,4-8,10,14H,1,3,9,11H2,(H,21,22,25)/t14-/m0/s1
InChIKeyCALVXMHMLHKARY-AWEZNQCLSA-N
XLogP4.27
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.27
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

N-[(2S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 2112998
(2S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2474138
2,4-difluoro-N-[5-[2-(2-thienyl)ethylamino]-1,3,4-thiadiazol-2-yl]benzamide
CID 510261
2,6-difluoro-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3220538
N-(5-((3-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 4575064
N-(5-((2-((4-fluorobenzyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 7191282
N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 8063922
(2R,3R)-3-(3-fluorophenyl)-2-methyl-3-[5-[4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 59138554
(2R,3R)-3-(3-fluorophenyl)-3-[5-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 59138672
(E,4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide
CID 67773949
(4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide
CID 67773961
(2R,3S)-3-(5-fluorocyclohexa-2,4-dien-1-yl)-2-methyl-3-[5-[4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 68112485

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 2469815) is (2S)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is O=C(Nc1nnc(SCc2ccc(F)cc2)s1)[C@@H]1CCCN1C(=O)c1cccs1.
What is the InChIKey of (2S)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is CALVXMHMLHKARY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17FN4O2S3/c20-13-7-5-12(6-8-13)11-28-19-23-22-18(29-19)21-16(25)14-3-1-9-24(14)17(26)15-4-2-10-27-15/h2,4-8,10,14H,1,3,9,11H2,(H,21,22,25)/t14-/m0/s1.
What are the key properties of (2S)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 2469815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).