benzyl N-[4-oxo-4-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]butyl]carbamate

C21H27N3O5S2 — CID 55824769

IUPACbenzyl N-[4-oxo-4-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]butyl]carbamate
SMILESO=C(NCCCC(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1)OCc1ccccc1
InChIInChI=1S/C21H27N3O5S2/c25-19(8-4-12-22-21(26)29-16-17-6-2-1-3-7-17)24-13-10-18(11-14-24)23-31(27,28)20-9-5-15-30-20/h1-3,5-7,9,15,18,23H,4,8,10-14,16H2,(H,22,26)
InChIKeyORSDPIGVQVYPAV-UHFFFAOYSA-N
MW465.60 g/mol
LogP2.72
Rot. Bonds9

About benzyl N-[4-oxo-4-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]butyl]carbamate

benzyl N-[4-oxo-4-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]butyl]carbamate (PubChem CID 55824769) has the molecular formula C21H27N3O5S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is benzyl N-[4-oxo-4-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-oxo-4-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]butyl]carbamate
PubChem CID55824769
Molecular FormulaC21H27N3O5S2
Molecular Weight465.60 g/mol
Exact Mass465.14
IUPAC Namebenzyl N-[4-oxo-4-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]butyl]carbamate
SMILESO=C(NCCCC(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1)OCc1ccccc1
InChIInChI=1S/C21H27N3O5S2/c25-19(8-4-12-22-21(26)29-16-17-6-2-1-3-7-17)24-13-10-18(11-14-24)23-31(27,28)20-9-5-15-30-20/h1-3,5-7,9,15,18,23H,4,8,10-14,16H2,(H,22,26)
InChIKeyORSDPIGVQVYPAV-UHFFFAOYSA-N
XLogP2.72
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-aminobutanoyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 119291200
N-[3-oxo-3-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]propyl]thiophene-3-carboxamide
CID 33172544
N-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 33173044
N-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 33168871
N-[1-[4-(aminomethyl)benzoyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 119291186
N-[1-[3-(2,4-dichlorophenyl)propanoyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 39205864
benzyl N-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]carbamate
CID 55822163
N-[1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanoyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 55822643
N-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]thiophene-2-sulfonamide;hydrochloride
CID 119291177
benzyl N-[4-[[cyclopentyl(thiophen-2-yl)methyl]amino]-4-oxobutyl]carbamate
CID 55837290
3-chloro-N-[2-oxo-2-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]ethyl]benzamide
CID 38171192
N-[3-methyl-1-oxo-1-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]butan-2-yl]-2-phenylacetamide
CID 55479196

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-oxo-4-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]butyl]carbamate?
The IUPAC name of benzyl N-[4-oxo-4-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]butyl]carbamate (CID 55824769) is benzyl N-[4-oxo-4-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-oxo-4-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]butyl]carbamate?
The canonical SMILES for benzyl N-[4-oxo-4-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]butyl]carbamate is O=C(NCCCC(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-oxo-4-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]butyl]carbamate?
The InChIKey is ORSDPIGVQVYPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S2/c25-19(8-4-12-22-21(26)29-16-17-6-2-1-3-7-17)24-13-10-18(11-14-24)23-31(27,28)20-9-5-15-30-20/h1-3,5-7,9,15,18,23H,4,8,10-14,16H2,(H,22,26).
What are the key properties of benzyl N-[4-oxo-4-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]butyl]carbamate?
benzyl N-[4-oxo-4-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]butyl]carbamate has a molecular weight of 465.60 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-oxo-4-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]butyl]carbamate is sourced from PubChem (CID 55824769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).