butyl N-[5-(2-methylpropyl)-3-[4-[(4-oxopiperidin-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate

C25H34N2O5S2 — CID 46907082

IUPACbutyl N-[5-(2-methylpropyl)-3-[4-[(4-oxopiperidin-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2CCC(=O)CC2)cc1
InChIInChI=1S/C25H34N2O5S2/c1-4-5-14-32-25(29)26-34(30,31)24-23(16-22(33-24)15-18(2)3)20-8-6-19(7-9-20)17-27-12-10-21(28)11-13-27/h6-9,16,18H,4-5,10-15,17H2,1-3H3,(H,26,29)
InChIKeyITYQDBWXEGHHGW-UHFFFAOYSA-N
MW506.69 g/mol
LogP4.99
Rot. Bonds10

About butyl N-[5-(2-methylpropyl)-3-[4-[(4-oxopiperidin-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate

butyl N-[5-(2-methylpropyl)-3-[4-[(4-oxopiperidin-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate (PubChem CID 46907082) has the molecular formula C25H34N2O5S2 and a molecular weight of 506.69 g/mol. Its IUPAC name is butyl N-[5-(2-methylpropyl)-3-[4-[(4-oxopiperidin-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[5-(2-methylpropyl)-3-[4-[(4-oxopiperidin-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate
PubChem CID46907082
Molecular FormulaC25H34N2O5S2
Molecular Weight506.69 g/mol
Exact Mass506.19
IUPAC Namebutyl N-[5-(2-methylpropyl)-3-[4-[(4-oxopiperidin-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2CCC(=O)CC2)cc1
InChIInChI=1S/C25H34N2O5S2/c1-4-5-14-32-25(29)26-34(30,31)24-23(16-22(33-24)15-18(2)3)20-8-6-19(7-9-20)17-27-12-10-21(28)11-13-27/h6-9,16,18H,4-5,10-15,17H2,1-3H3,(H,26,29)
InChIKeyITYQDBWXEGHHGW-UHFFFAOYSA-N
XLogP4.99
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.69
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[5-(2-methylpropyl)-3-[4-[(4-oxopiperidin-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate?
The IUPAC name of butyl N-[5-(2-methylpropyl)-3-[4-[(4-oxopiperidin-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate (CID 46907082) is butyl N-[5-(2-methylpropyl)-3-[4-[(4-oxopiperidin-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[5-(2-methylpropyl)-3-[4-[(4-oxopiperidin-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate?
The canonical SMILES for butyl N-[5-(2-methylpropyl)-3-[4-[(4-oxopiperidin-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2CCC(=O)CC2)cc1.
What is the InChIKey of butyl N-[5-(2-methylpropyl)-3-[4-[(4-oxopiperidin-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate?
The InChIKey is ITYQDBWXEGHHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5S2/c1-4-5-14-32-25(29)26-34(30,31)24-23(16-22(33-24)15-18(2)3)20-8-6-19(7-9-20)17-27-12-10-21(28)11-13-27/h6-9,16,18H,4-5,10-15,17H2,1-3H3,(H,26,29).
What are the key properties of butyl N-[5-(2-methylpropyl)-3-[4-[(4-oxopiperidin-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate?
butyl N-[5-(2-methylpropyl)-3-[4-[(4-oxopiperidin-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate has a molecular weight of 506.69 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[5-(2-methylpropyl)-3-[4-[(4-oxopiperidin-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 46907082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).