N-(4-fluorophenyl)-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide

C18H22FN5O2S — CID 46354641

IUPACN-(4-fluorophenyl)-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CCc1nnc(C(=O)Nc2ccc(F)cc2)s1)NCCN1CCCC1
InChIInChI=1S/C18H22FN5O2S/c19-13-3-5-14(6-4-13)21-17(26)18-23-22-16(27-18)8-7-15(25)20-9-12-24-10-1-2-11-24/h3-6H,1-2,7-12H2,(H,20,25)(H,21,26)
InChIKeyJNONCXQEDLDNDU-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.07
Rot. Bonds8

About N-(4-fluorophenyl)-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide

N-(4-fluorophenyl)-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46354641) has the molecular formula C18H22FN5O2S and a molecular weight of 391.47 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46354641
Molecular FormulaC18H22FN5O2S
Molecular Weight391.47 g/mol
Exact Mass391.15
IUPAC NameN-(4-fluorophenyl)-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CCc1nnc(C(=O)Nc2ccc(F)cc2)s1)NCCN1CCCC1
InChIInChI=1S/C18H22FN5O2S/c19-13-3-5-14(6-4-13)21-17(26)18-23-22-16(27-18)8-7-15(25)20-9-12-24-10-1-2-11-24/h3-6H,1-2,7-12H2,(H,20,25)(H,21,26)
InChIKeyJNONCXQEDLDNDU-UHFFFAOYSA-N
XLogP2.07
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-[2-(azepan-1-yl)ethylamino]-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354640
N-(3-chlorophenyl)-5-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354717
N-(4-methylphenyl)-5-[[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319830
N-(3-chlorophenyl)-5-[4-oxo-4-(2-pyrrolidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320261
5-[[2-[2-(azepan-1-yl)ethylamino]-2-oxoethoxy]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319829
5-[3-(cycloheptylamino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354612
N-(3-fluorophenyl)-5-[[2-oxo-2-(2-piperidin-1-ylethylamino)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320035
N-(2-methylphenyl)-5-[4-oxo-4-(2-piperidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320373
5-[3-oxo-3-[3-(4-propylpiperazin-1-yl)propylamino]propyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354535
5-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354459
N-(4-methylphenyl)-5-[3-[3-(3-methylpiperidin-1-yl)propylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354692
5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354367

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide (CID 46354641) is N-(4-fluorophenyl)-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide is O=C(CCc1nnc(C(=O)Nc2ccc(F)cc2)s1)NCCN1CCCC1.
What is the InChIKey of N-(4-fluorophenyl)-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JNONCXQEDLDNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2S/c19-13-3-5-14(6-4-13)21-17(26)18-23-22-16(27-18)8-7-15(25)20-9-12-24-10-1-2-11-24/h3-6H,1-2,7-12H2,(H,20,25)(H,21,26).
What are the key properties of N-(4-fluorophenyl)-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-fluorophenyl)-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46354641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).