N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,2,5-thiadiazole-3-carboxamide

C13H13FN4OS — CID 47311910

IUPACN-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,2,5-thiadiazole-3-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)c(F)c1)c1cnsn1
InChIInChI=1S/C13H13FN4OS/c14-10-7-9(16-13(19)11-8-15-20-17-11)3-4-12(10)18-5-1-2-6-18/h3-4,7-8H,1-2,5-6H2,(H,16,19)
InChIKeyJZYKAJGCSIWCOI-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.53
Rot. Bonds3

About N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,2,5-thiadiazole-3-carboxamide

N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,2,5-thiadiazole-3-carboxamide (PubChem CID 47311910) has the molecular formula C13H13FN4OS and a molecular weight of 292.34 g/mol. Its IUPAC name is N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,2,5-thiadiazole-3-carboxamide
PubChem CID47311910
Molecular FormulaC13H13FN4OS
Molecular Weight292.34 g/mol
Exact Mass292.08
IUPAC NameN-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,2,5-thiadiazole-3-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)c(F)c1)c1cnsn1
InChIInChI=1S/C13H13FN4OS/c14-10-7-9(16-13(19)11-8-15-20-17-11)3-4-12(10)18-5-1-2-6-18/h3-4,7-8H,1-2,5-6H2,(H,16,19)
InChIKeyJZYKAJGCSIWCOI-UHFFFAOYSA-N
XLogP2.53
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497
2,4-dichloro-5-fluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)benzamide
CID 52701753
2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide
CID 62729167
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)cyclopropanecarboxamide
CID 47311897
3-bromo-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide
CID 61062659
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanamide
CID 47311900
methyl N-(3-fluoro-4-piperidin-1-ylphenyl)carbamate
CID 90707355
N-(3-fluoro-4-piperidin-1-ylphenyl)prop-2-enamide
CID 139018785
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-oxobutanamide
CID 54867208
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)imidazole-1-carboxamide
CID 81257908
1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea
CID 47264836
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CID 17027234

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,2,5-thiadiazole-3-carboxamide?
The IUPAC name of N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,2,5-thiadiazole-3-carboxamide (CID 47311910) is N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,2,5-thiadiazole-3-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,2,5-thiadiazole-3-carboxamide?
The canonical SMILES for N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,2,5-thiadiazole-3-carboxamide is O=C(Nc1ccc(N2CCCC2)c(F)c1)c1cnsn1.
What is the InChIKey of N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,2,5-thiadiazole-3-carboxamide?
The InChIKey is JZYKAJGCSIWCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4OS/c14-10-7-9(16-13(19)11-8-15-20-17-11)3-4-12(10)18-5-1-2-6-18/h3-4,7-8H,1-2,5-6H2,(H,16,19).
What are the key properties of N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,2,5-thiadiazole-3-carboxamide?
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,2,5-thiadiazole-3-carboxamide has a molecular weight of 292.34 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 47311910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).