N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide

C22H29N3O3S2 — CID 56569161

IUPACN-[1-(3-methylbut-2-enyl)piperidin-4-yl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
SMILESCC(C)=CCN1CCC(NC(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)CC1
InChIInChI=1S/C22H29N3O3S2/c1-17(2)9-12-25-13-10-19(11-14-25)23-21(26)16-18-5-7-20(8-6-18)24-30(27,28)22-4-3-15-29-22/h3-9,15,19,24H,10-14,16H2,1-2H3,(H,23,26)
InChIKeyXKDKLQRCOSICED-UHFFFAOYSA-N
MW447.63 g/mol
LogP3.64
Rot. Bonds8

About N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide

N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide (PubChem CID 56569161) has the molecular formula C22H29N3O3S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[1-(3-methylbut-2-enyl)piperidin-4-yl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
PubChem CID56569161
Molecular FormulaC22H29N3O3S2
Molecular Weight447.63 g/mol
Exact Mass447.17
IUPAC NameN-[1-(3-methylbut-2-enyl)piperidin-4-yl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
SMILESCC(C)=CCN1CCC(NC(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)CC1
InChIInChI=1S/C22H29N3O3S2/c1-17(2)9-12-25-13-10-19(11-14-25)23-21(26)16-18-5-7-20(8-6-18)24-30(27,28)22-4-3-15-29-22/h3-9,15,19,24H,10-14,16H2,1-2H3,(H,23,26)
InChIKeyXKDKLQRCOSICED-UHFFFAOYSA-N
XLogP3.64
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 24504177
N-(2-methylcyclohexyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 42951526
N-(1-cyclopropylpiperidin-4-yl)-4-(thiophen-2-ylsulfonylamino)benzamide
CID 41269183
2-phenyl-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)acetamide
CID 108560111
N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethyl]phenyl]thiophene-2-sulfonamide
CID 55814844
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 55735081
N-[4-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]phenyl]thiophene-2-sulfonamide;hydrochloride
CID 120571168
N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]phenyl]thiophene-2-sulfonamide
CID 78851118
N-[4-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]thiophene-2-sulfonamide
CID 119634459
N-(1-hydroxypropan-2-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 78856474
N-(4-chlorophenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 39154419
3-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]butanoic acid
CID 119221285

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide?
The IUPAC name of N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide (CID 56569161) is N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide.
What is the SMILES notation for N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide?
The canonical SMILES for N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide is CC(C)=CCN1CCC(NC(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)CC1.
What is the InChIKey of N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide?
The InChIKey is XKDKLQRCOSICED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S2/c1-17(2)9-12-25-13-10-19(11-14-25)23-21(26)16-18-5-7-20(8-6-18)24-30(27,28)22-4-3-15-29-22/h3-9,15,19,24H,10-14,16H2,1-2H3,(H,23,26).
What are the key properties of N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide?
N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide has a molecular weight of 447.63 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide is sourced from PubChem (CID 56569161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).