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

C25H34N2O5S2 — CID 44567817

IUPACbutyl N-[5-(2-methylpropyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C25H34N2O5S2/c1-4-5-15-32-25(29)26-34(30,31)24-22(17-21(33-24)16-18(2)3)19-9-11-20(12-10-19)23(28)27-13-7-6-8-14-27/h9-12,17-18H,4-8,13-16H2,1-3H3,(H,26,29)
InChIKeyPQLJODPWSGTUJB-UHFFFAOYSA-N
MW506.69 g/mol
LogP5.45
Rot. Bonds9

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

butyl N-[5-(2-methylpropyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate (PubChem CID 44567817) 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-(piperidine-1-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[5-(2-methylpropyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate
PubChem CID44567817
Molecular FormulaC25H34N2O5S2
Molecular Weight506.69 g/mol
Exact Mass506.19
IUPAC Namebutyl N-[5-(2-methylpropyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C25H34N2O5S2/c1-4-5-15-32-25(29)26-34(30,31)24-22(17-21(33-24)16-18(2)3)19-9-11-20(12-10-19)23(28)27-13-7-6-8-14-27/h9-12,17-18H,4-8,13-16H2,1-3H3,(H,26,29)
InChIKeyPQLJODPWSGTUJB-UHFFFAOYSA-N
XLogP5.45
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(piperidine-1-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate?
The IUPAC name of butyl N-[5-(2-methylpropyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate (CID 44567817) is butyl N-[5-(2-methylpropyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[5-(2-methylpropyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate?
The canonical SMILES for butyl N-[5-(2-methylpropyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N2CCCCC2)cc1.
What is the InChIKey of butyl N-[5-(2-methylpropyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate?
The InChIKey is PQLJODPWSGTUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5S2/c1-4-5-15-32-25(29)26-34(30,31)24-22(17-21(33-24)16-18(2)3)19-9-11-20(12-10-19)23(28)27-13-7-6-8-14-27/h9-12,17-18H,4-8,13-16H2,1-3H3,(H,26,29).
What are the key properties of butyl N-[5-(2-methylpropyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate?
butyl N-[5-(2-methylpropyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate has a molecular weight of 506.69 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[5-(2-methylpropyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 44567817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).