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'}

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

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Related Compounds

butyl N-[3-[4-[[methoxy(methyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 11213529
butyl N-[3-[4-[[acetyl(ethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 11409313
(2S)-2-[benzoyl-[[4-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoic acid
CID 10282750
butyl N-[3-[6-(imidazol-1-ylmethyl)-3-pyridinyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 169228545
butyl N-[3-[4-[[6-[benzoyl(ethyl)amino]-4-oxo-2-propylquinazolin-3-yl]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 11216369
butyl N-[5-(2-methylpropyl)-3-[3-[(2-thiophen-3-ylimidazol-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate
CID 67133334
2-cyclopropylethyl N-[3-[4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 178035633
butyl N-[3-[3-[[(3-benzylthiophene-2-carbonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 68950788
4,4-difluorobutyl N-[3-[4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]-3-fluorophenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 178035600
butyl N-[[2-(2-methylpropyl)-4-[4-[[2-(1,3-thiazol-2-yl)imidazol-1-yl]methyl]phenyl]-1,3-thiazol-5-yl]sulfonyl]carbamate
CID 166492420
methyl 2-[acetyl-[[4-[2-(ethylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-2-phenylacetate
CID 22983238
butyl N-[4-methyl-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]sulfonylcarbamate
CID 163575160

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).