N-[[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]methyl]-4-formylbenzamide

C20H17N5O4S — CID 177059959

IUPACN-[[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]methyl]-4-formylbenzamide
SMILESO=Cc1ccc(C(=O)NCc2cc(-c3cn(C4CCC(=O)NC4=O)nn3)cs2)cc1
InChIInChI=1S/C20H17N5O4S/c26-10-12-1-3-13(4-2-12)19(28)21-8-15-7-14(11-30-15)16-9-25(24-23-16)17-5-6-18(27)22-20(17)29/h1-4,7,9-11,17H,5-6,8H2,(H,21,28)(H,22,27,29)
InChIKeyMNJBPHKJGRMZFO-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.73
Rot. Bonds6

About N-[[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]methyl]-4-formylbenzamide

N-[[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]methyl]-4-formylbenzamide (PubChem CID 177059959) has the molecular formula C20H17N5O4S and a molecular weight of 423.45 g/mol. Its IUPAC name is N-[[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]methyl]-4-formylbenzamide.

Molecular Properties

Compound NameN-[[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]methyl]-4-formylbenzamide
PubChem CID177059959
Molecular FormulaC20H17N5O4S
Molecular Weight423.45 g/mol
Exact Mass423.10
IUPAC NameN-[[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]methyl]-4-formylbenzamide
SMILESO=Cc1ccc(C(=O)NCc2cc(-c3cn(C4CCC(=O)NC4=O)nn3)cs2)cc1
InChIInChI=1S/C20H17N5O4S/c26-10-12-1-3-13(4-2-12)19(28)21-8-15-7-14(11-30-15)16-9-25(24-23-16)17-5-6-18(27)22-20(17)29/h1-4,7,9-11,17H,5-6,8H2,(H,21,28)(H,22,27,29)
InChIKeyMNJBPHKJGRMZFO-UHFFFAOYSA-N
XLogP1.73
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]methyl]-4-formylbenzamide with MolForge

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Related Compounds

4-bromo-2-methylthiophene;3-[4-(5-methylthiophen-3-yl)triazol-1-yl]piperidine-2,6-dione
CID 175493443
N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]acetamide
CID 177059967
2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]-N-[4-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]phenyl]acetamide
CID 177059983
3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]piperidine-2,6-dione
CID 132542942
3-(4-thiophen-2-yltriazol-1-yl)piperidine-2,6-dione
CID 150360407
4-acetyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]benzamide
CID 71122531
2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-oxoazepan-3-yl)triazol-4-yl]isoindole-1,3-dione
CID 167826196
4-tert-butyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]benzamide
CID 24788307
ethyl 3-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]propanoate
CID 166431054
N-[(5-tert-butylthiophen-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide
CID 166425717
N-[(4-tert-butyl-1,2-oxazol-3-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carboxamide
CID 166426954
2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[(2-naphthalen-1-ylacetyl)amino]methyl]-1,3-thiazol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide
CID 167275648

Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]methyl]-4-formylbenzamide?
The IUPAC name of N-[[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]methyl]-4-formylbenzamide (CID 177059959) is N-[[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]methyl]-4-formylbenzamide.
What is the SMILES notation for N-[[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]methyl]-4-formylbenzamide?
The canonical SMILES for N-[[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]methyl]-4-formylbenzamide is O=Cc1ccc(C(=O)NCc2cc(-c3cn(C4CCC(=O)NC4=O)nn3)cs2)cc1.
What is the InChIKey of N-[[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]methyl]-4-formylbenzamide?
The InChIKey is MNJBPHKJGRMZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S/c26-10-12-1-3-13(4-2-12)19(28)21-8-15-7-14(11-30-15)16-9-25(24-23-16)17-5-6-18(27)22-20(17)29/h1-4,7,9-11,17H,5-6,8H2,(H,21,28)(H,22,27,29).
What are the key properties of N-[[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]methyl]-4-formylbenzamide?
N-[[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]methyl]-4-formylbenzamide has a molecular weight of 423.45 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]methyl]-4-formylbenzamide is sourced from PubChem (CID 177059959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).