(3E,6E)-3-[(5-phenylmethoxy-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione

C22H17N3O3S — CID 5472000

IUPAC(3E,6E)-3-[(5-phenylmethoxy-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione
SMILESO=c1[nH]/c(=C/c2cccs2)c(=O)[nH]/c1=C/c1ccc(OCc2ccccc2)cn1
InChIInChI=1S/C22H17N3O3S/c26-21-19(24-22(27)20(25-21)12-18-7-4-10-29-18)11-16-8-9-17(13-23-16)28-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,24,27)(H,25,26)/b19-11+,20-12+
InChIKeyKKCZFEVBVDCMBU-AYKLPDECSA-N
MW403.46 g/mol
LogP1.76
Rot. Bonds5

About (3E,6E)-3-[(5-phenylmethoxy-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione

(3E,6E)-3-[(5-phenylmethoxy-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione (PubChem CID 5472000) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is (3E,6E)-3-[(5-phenylmethoxy-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name(3E,6E)-3-[(5-phenylmethoxy-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione
PubChem CID5472000
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name(3E,6E)-3-[(5-phenylmethoxy-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione
SMILESO=c1[nH]/c(=C/c2cccs2)c(=O)[nH]/c1=C/c1ccc(OCc2ccccc2)cn1
InChIInChI=1S/C22H17N3O3S/c26-21-19(24-22(27)20(25-21)12-18-7-4-10-29-18)11-16-8-9-17(13-23-16)28-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,24,27)(H,25,26)/b19-11+,20-12+
InChIKeyKKCZFEVBVDCMBU-AYKLPDECSA-N
XLogP1.76
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-(2-methylpyridin-3-yloxy)pyridin-3-yl)benzo[b]thiophene-3-carboxamide
CID 44251314
2-(4-methylphenoxy)-N-pyridin-3-yl-N-(thiophen-2-ylmethyl)acetamide
CID 67511214
N-[3-[(5-carbamoyl-3-pyridinyl)oxymethyl]phenyl]-6-thiophen-2-ylpyridine-3-carboxamide
CID 124156389
5-[[3-(Thiophene-2-carbonylamino)phenyl]methoxy]pyridine-3-carboxamide
CID 124156582
(E)-3-[4-(5-methoxythiophen-2-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 126568894
N-[1-{[(4-methoxyphenyl)amino]carbonyl}-2-(3-pyridinyl)vinyl]-2-thiophenecarboxamide
CID 1919175
(3Z,6Z)-3-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]-6-(1,3-thiazol-2-ylmethylidene)piperazine-2,5-dione
CID 10455506
7-(4-Fluorophenyl)-2-[(6-fluoro-3-pyridinyl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
CID 155515940
7-(4-Fluorophenyl)-2-[(6-methyl-3-pyridinyl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
CID 155551226
7-(4-Fluorophenyl)-2-[(2-methyl-3-pyridinyl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
CID 155564600
(3Z,6Z)-3-benzylidene-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione
CID 156022144
(E)-3-(5-((Z)-4-Methyl-3-oxo-3,4-dihydrobenzo[b][1,4]oxazin-2-ylidenemethyl)thiophen-2-yl)-N-(pyridin-3-ylmethyl)acrylamide
CID 24783392

Frequently Asked Questions

What is the IUPAC name of (3E,6E)-3-[(5-phenylmethoxy-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione?
The IUPAC name of (3E,6E)-3-[(5-phenylmethoxy-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione (CID 5472000) is (3E,6E)-3-[(5-phenylmethoxy-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione.
What is the SMILES notation for (3E,6E)-3-[(5-phenylmethoxy-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione?
The canonical SMILES for (3E,6E)-3-[(5-phenylmethoxy-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione is O=c1[nH]/c(=C/c2cccs2)c(=O)[nH]/c1=C/c1ccc(OCc2ccccc2)cn1.
What is the InChIKey of (3E,6E)-3-[(5-phenylmethoxy-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione?
The InChIKey is KKCZFEVBVDCMBU-AYKLPDECSA-N. The full InChI is InChI=1S/C22H17N3O3S/c26-21-19(24-22(27)20(25-21)12-18-7-4-10-29-18)11-16-8-9-17(13-23-16)28-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,24,27)(H,25,26)/b19-11+,20-12+.
What are the key properties of (3E,6E)-3-[(5-phenylmethoxy-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione?
(3E,6E)-3-[(5-phenylmethoxy-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione has a molecular weight of 403.46 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E)-3-[(5-phenylmethoxy-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione is sourced from PubChem (CID 5472000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).