2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)piperidin-1-yl]methyl]isoindole-1,3-dione

C23H24N4O4S — CID 172611254

IUPAC2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)piperidin-1-yl]methyl]isoindole-1,3-dione
SMILESCc1cc(C2CCN(Cc3ccc4c(c3)C(=O)N(N3CCC(=O)NC3=O)C4=O)CC2)cs1
InChIInChI=1S/C23H24N4O4S/c1-14-10-17(13-32-14)16-4-7-25(8-5-16)12-15-2-3-18-19(11-15)22(30)27(21(18)29)26-9-6-20(28)24-23(26)31/h2-3,10-11,13,16H,4-9,12H2,1H3,(H,24,28,31)
InChIKeyBTWCJBCCYWUNJM-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.89
Rot. Bonds4

About 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)piperidin-1-yl]methyl]isoindole-1,3-dione

2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)piperidin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 172611254) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)piperidin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)piperidin-1-yl]methyl]isoindole-1,3-dione
PubChem CID172611254
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)piperidin-1-yl]methyl]isoindole-1,3-dione
SMILESCc1cc(C2CCN(Cc3ccc4c(c3)C(=O)N(N3CCC(=O)NC3=O)C4=O)CC2)cs1
InChIInChI=1S/C23H24N4O4S/c1-14-10-17(13-32-14)16-4-7-25(8-5-16)12-15-2-3-18-19(11-15)22(30)27(21(18)29)26-9-6-20(28)24-23(26)31/h2-3,10-11,13,16H,4-9,12H2,1H3,(H,24,28,31)
InChIKeyBTWCJBCCYWUNJM-UHFFFAOYSA-N
XLogP2.89
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-thiophen-3-ylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 172610964
5-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
CID 172611051
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione
CID 172610975
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]isoindole-1,3-dione
CID 172611125
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-(hydroxymethyl)isoindole-1,3-dione
CID 172610462
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 172611180
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-phenylpiperazin-1-yl)methyl]isoindole-1,3-dione
CID 172611076
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-isoquinolin-5-ylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 172611356
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(N-pyridin-2-ylanilino)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 172611042
5-[[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
CID 172611170
1-[3-oxo-6-[(4-thiophen-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611128
5-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
CID 172611329

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)piperidin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)piperidin-1-yl]methyl]isoindole-1,3-dione (CID 172611254) is 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)piperidin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)piperidin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)piperidin-1-yl]methyl]isoindole-1,3-dione is Cc1cc(C2CCN(Cc3ccc4c(c3)C(=O)N(N3CCC(=O)NC3=O)C4=O)CC2)cs1.
What is the InChIKey of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)piperidin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is BTWCJBCCYWUNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-14-10-17(13-32-14)16-4-7-25(8-5-16)12-15-2-3-18-19(11-15)22(30)27(21(18)29)26-9-6-20(28)24-23(26)31/h2-3,10-11,13,16H,4-9,12H2,1H3,(H,24,28,31).
What are the key properties of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)piperidin-1-yl]methyl]isoindole-1,3-dione?
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)piperidin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 452.54 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)piperidin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 172611254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).