4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-oxobutanamide

C22H28N2O4S2 — CID 24635501

IUPAC4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c(C)s1
InChIInChI=1S/C22H28N2O4S2/c1-15-7-8-18(14-21(15)30(27,28)24-11-5-4-6-12-24)23-22(26)10-9-20(25)19-13-16(2)29-17(19)3/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,23,26)
InChIKeyQZERDZKFYXONJA-UHFFFAOYSA-N
MW448.61 g/mol
LogP4.45
Rot. Bonds7

About 4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-oxobutanamide

4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-oxobutanamide (PubChem CID 24635501) has the molecular formula C22H28N2O4S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-oxobutanamide
PubChem CID24635501
Molecular FormulaC22H28N2O4S2
Molecular Weight448.61 g/mol
Exact Mass448.15
IUPAC Name4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c(C)s1
InChIInChI=1S/C22H28N2O4S2/c1-15-7-8-18(14-21(15)30(27,28)24-11-5-4-6-12-24)23-22(26)10-9-20(25)19-13-16(2)29-17(19)3/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,23,26)
InChIKeyQZERDZKFYXONJA-UHFFFAOYSA-N
XLogP4.45
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119263648
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-ylpropanamide
CID 31009711
4-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)butanamide
CID 55383406
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-phenoxypropanamide
CID 35728693
[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 4876007
N-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-2-methylbenzamide
CID 24687782
2-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)butanamide
CID 46569060
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-pyrazol-1-ylpropanamide
CID 86979931
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 31321213
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-thiophen-2-ylacetamide
CID 4303625

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-oxobutanamide?
The IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-oxobutanamide (CID 24635501) is 4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-oxobutanamide?
The canonical SMILES for 4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-oxobutanamide is Cc1cc(C(=O)CCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c(C)s1.
What is the InChIKey of 4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-oxobutanamide?
The InChIKey is QZERDZKFYXONJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S2/c1-15-7-8-18(14-21(15)30(27,28)24-11-5-4-6-12-24)23-22(26)10-9-20(25)19-13-16(2)29-17(19)3/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,23,26).
What are the key properties of 4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-oxobutanamide?
4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-oxobutanamide has a molecular weight of 448.61 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-oxobutanamide is sourced from PubChem (CID 24635501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).