5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C20H23FN4O4S — CID 46320437

IUPAC5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1cccc(F)c1)c1nnc(CCCC(=O)N2CCC3(CC2)OCCO3)s1
InChIInChI=1S/C20H23FN4O4S/c21-14-3-1-4-15(13-14)22-18(27)19-24-23-16(30-19)5-2-6-17(26)25-9-7-20(8-10-25)28-11-12-29-20/h1,3-4,13H,2,5-12H2,(H,22,27)
InChIKeyRMTKLDGDFZREII-UHFFFAOYSA-N
MW434.49 g/mol
LogP2.62
Rot. Bonds6

About 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46320437) has the molecular formula C20H23FN4O4S and a molecular weight of 434.49 g/mol. Its IUPAC name is 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46320437
Molecular FormulaC20H23FN4O4S
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Name5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1cccc(F)c1)c1nnc(CCCC(=O)N2CCC3(CC2)OCCO3)s1
InChIInChI=1S/C20H23FN4O4S/c21-14-3-1-4-15(13-14)22-18(27)19-24-23-16(30-19)5-2-6-17(26)25-9-7-20(8-10-25)28-11-12-29-20/h1,3-4,13H,2,5-12H2,(H,22,27)
InChIKeyRMTKLDGDFZREII-UHFFFAOYSA-N
XLogP2.62
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-fluorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320430
5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320174
N-(3-chlorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320237
5-[4-(azepan-1-yl)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320288
N-(3-fluorophenyl)-5-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319624
N-(3-fluorophenyl)-5-[(2-morpholin-4-yl-2-oxoethoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320034
N-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332394
N-(3-methylphenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354761
5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320349
N-(3-fluorophenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
CID 75177585
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(3-fluorophenyl)pyridine-2-carboxamide
CID 109215730
N-(3-fluorophenyl)-5-[[2-oxo-2-(2-piperidin-1-ylethylamino)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320035

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46320437) is 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1cccc(F)c1)c1nnc(CCCC(=O)N2CCC3(CC2)OCCO3)s1.
What is the InChIKey of 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is RMTKLDGDFZREII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4S/c21-14-3-1-4-15(13-14)22-18(27)19-24-23-16(30-19)5-2-6-17(26)25-9-7-20(8-10-25)28-11-12-29-20/h1,3-4,13H,2,5-12H2,(H,22,27).
What are the key properties of 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 434.49 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46320437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).