N-(3-fluorophenyl)-5-[1-(2-thiophen-2-ylacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

C19H17FN4O2S2 — CID 53072154

IUPACN-(3-fluorophenyl)-5-[1-(2-thiophen-2-ylacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1cccc(F)c1)c1nnc(C2CCCN2C(=O)Cc2cccs2)s1
InChIInChI=1S/C19H17FN4O2S2/c20-12-4-1-5-13(10-12)21-17(26)19-23-22-18(28-19)15-7-2-8-24(15)16(25)11-14-6-3-9-27-14/h1,3-6,9-10,15H,2,7-8,11H2,(H,21,26)
InChIKeyNYAGOEAQOOCSQE-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.90
Rot. Bonds5

About N-(3-fluorophenyl)-5-[1-(2-thiophen-2-ylacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

N-(3-fluorophenyl)-5-[1-(2-thiophen-2-ylacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53072154) has the molecular formula C19H17FN4O2S2 and a molecular weight of 416.50 g/mol. Its IUPAC name is N-(3-fluorophenyl)-5-[1-(2-thiophen-2-ylacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-5-[1-(2-thiophen-2-ylacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID53072154
Molecular FormulaC19H17FN4O2S2
Molecular Weight416.50 g/mol
Exact Mass416.08
IUPAC NameN-(3-fluorophenyl)-5-[1-(2-thiophen-2-ylacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1cccc(F)c1)c1nnc(C2CCCN2C(=O)Cc2cccs2)s1
InChIInChI=1S/C19H17FN4O2S2/c20-12-4-1-5-13(10-12)21-17(26)19-23-22-18(28-19)15-7-2-8-24(15)16(25)11-14-6-3-9-27-14/h1,3-6,9-10,15H,2,7-8,11H2,(H,21,26)
InChIKeyNYAGOEAQOOCSQE-UHFFFAOYSA-N
XLogP3.90
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-fluorophenyl)-5-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072148
N-(3-fluorophenyl)-5-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072137
N-(3-fluorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072160
N-(3-fluorophenyl)-5-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072149
5-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072161
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-[(3-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070977
N-(3-fluorophenyl)-5-[(2R)-1-[(4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070543
N-(3-fluorophenyl)-5-[(2R)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070595
5-[1-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072386
N-(3-fluorophenyl)-5-[(2R)-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070591
5-[1-(4-ethoxybenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072150
N-(4-fluorophenyl)-5-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072187

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-5-[1-(2-thiophen-2-ylacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-5-[1-(2-thiophen-2-ylacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 53072154) is N-(3-fluorophenyl)-5-[1-(2-thiophen-2-ylacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-5-[1-(2-thiophen-2-ylacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-5-[1-(2-thiophen-2-ylacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1cccc(F)c1)c1nnc(C2CCCN2C(=O)Cc2cccs2)s1.
What is the InChIKey of N-(3-fluorophenyl)-5-[1-(2-thiophen-2-ylacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NYAGOEAQOOCSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2S2/c20-12-4-1-5-13(10-12)21-17(26)19-23-22-18(28-19)15-7-2-8-24(15)16(25)11-14-6-3-9-27-14/h1,3-6,9-10,15H,2,7-8,11H2,(H,21,26).
What are the key properties of N-(3-fluorophenyl)-5-[1-(2-thiophen-2-ylacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-fluorophenyl)-5-[1-(2-thiophen-2-ylacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-5-[1-(2-thiophen-2-ylacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53072154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).