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

C18H21FN4O2S — CID 53072148

IUPACN-(3-fluorophenyl)-5-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)CC(=O)N1CCCC1c1nnc(C(=O)Nc2cccc(F)c2)s1
InChIInChI=1S/C18H21FN4O2S/c1-11(2)9-15(24)23-8-4-7-14(23)17-21-22-18(26-17)16(25)20-13-6-3-5-12(19)10-13/h3,5-6,10-11,14H,4,7-9H2,1-2H3,(H,20,25)
InChIKeyGBKOJNMEPYVGBV-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.64
Rot. Bonds5

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

N-(3-fluorophenyl)-5-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53072148) has the molecular formula C18H21FN4O2S and a molecular weight of 376.46 g/mol. Its IUPAC name is N-(3-fluorophenyl)-5-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-5-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID53072148
Molecular FormulaC18H21FN4O2S
Molecular Weight376.46 g/mol
Exact Mass376.14
IUPAC NameN-(3-fluorophenyl)-5-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)CC(=O)N1CCCC1c1nnc(C(=O)Nc2cccc(F)c2)s1
InChIInChI=1S/C18H21FN4O2S/c1-11(2)9-15(24)23-8-4-7-14(23)17-21-22-18(26-17)16(25)20-13-6-3-5-12(19)10-13/h3,5-6,10-11,14H,4,7-9H2,1-2H3,(H,20,25)
InChIKeyGBKOJNMEPYVGBV-UHFFFAOYSA-N
XLogP3.64
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072160
N-(3-fluorophenyl)-5-[1-(2-thiophen-2-ylacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072154
N-(3-fluorophenyl)-5-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072149
N-(3-fluorophenyl)-5-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072137
5-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072161
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
5-[1-(4-ethoxybenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072150
N-(3-fluorophenyl)-5-[(2R)-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070591
5-[(2S)-1-(3-ethoxypropylcarbamoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070584
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-[(3-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070977

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-5-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-5-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 53072148) is N-(3-fluorophenyl)-5-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-5-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-5-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is CC(C)CC(=O)N1CCCC1c1nnc(C(=O)Nc2cccc(F)c2)s1.
What is the InChIKey of N-(3-fluorophenyl)-5-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is GBKOJNMEPYVGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2S/c1-11(2)9-15(24)23-8-4-7-14(23)17-21-22-18(26-17)16(25)20-13-6-3-5-12(19)10-13/h3,5-6,10-11,14H,4,7-9H2,1-2H3,(H,20,25).
What are the key properties of N-(3-fluorophenyl)-5-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-fluorophenyl)-5-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-5-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53072148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).