1-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide

C21H21FN6O3S — CID 55929277

IUPAC1-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide
SMILESO=C(Nc1nncs1)C1CCN(C(=O)NCc2cccnc2Oc2cccc(F)c2)CC1
InChIInChI=1S/C21H21FN6O3S/c22-16-4-1-5-17(11-16)31-19-15(3-2-8-23-19)12-24-21(30)28-9-6-14(7-10-28)18(29)26-20-27-25-13-32-20/h1-5,8,11,13-14H,6-7,9-10,12H2,(H,24,30)(H,26,27,29)
InChIKeyIPDWKCLEBBGHNN-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.42
Rot. Bonds6

About 1-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide

1-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide (PubChem CID 55929277) has the molecular formula C21H21FN6O3S and a molecular weight of 456.50 g/mol. Its IUPAC name is 1-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide
PubChem CID55929277
Molecular FormulaC21H21FN6O3S
Molecular Weight456.50 g/mol
Exact Mass456.14
IUPAC Name1-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide
SMILESO=C(Nc1nncs1)C1CCN(C(=O)NCc2cccnc2Oc2cccc(F)c2)CC1
InChIInChI=1S/C21H21FN6O3S/c22-16-4-1-5-17(11-16)31-19-15(3-2-8-23-19)12-24-21(30)28-9-6-14(7-10-28)18(29)26-20-27-25-13-32-20/h1-5,8,11,13-14H,6-7,9-10,12H2,(H,24,30)(H,26,27,29)
InChIKeyIPDWKCLEBBGHNN-UHFFFAOYSA-N
XLogP3.42
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 46454616
ethyl 4-[[2-(3-fluorophenoxy)-3-pyridinyl]methylcarbamoylamino]piperidine-1-carboxylate
CID 55741558
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111735595
(2S,5R)-5-(aminomethyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride
CID 120798007
(4S)-3-benzoyl-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,3-thiazolidine-4-carboxamide
CID 51943870
(2R)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 52535677
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]morpholine-3-carboxamide
CID 119847828
N-[2-[[2-(3-fluorophenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 55837977
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(morpholin-4-ylmethyl)phenyl]urea
CID 47051100
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168859
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55692907
(3R)-1-N-(pyridin-2-ylmethyl)-3-N-(1,3,4-thiadiazol-2-yl)piperidine-1,3-dicarboxamide
CID 95636192

Frequently Asked Questions

What is the IUPAC name of 1-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide?
The IUPAC name of 1-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide (CID 55929277) is 1-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide?
The canonical SMILES for 1-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide is O=C(Nc1nncs1)C1CCN(C(=O)NCc2cccnc2Oc2cccc(F)c2)CC1.
What is the InChIKey of 1-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide?
The InChIKey is IPDWKCLEBBGHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3S/c22-16-4-1-5-17(11-16)31-19-15(3-2-8-23-19)12-24-21(30)28-9-6-14(7-10-28)18(29)26-20-27-25-13-32-20/h1-5,8,11,13-14H,6-7,9-10,12H2,(H,24,30)(H,26,27,29).
What are the key properties of 1-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide?
1-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide has a molecular weight of 456.50 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide is sourced from PubChem (CID 55929277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).