N-[(1S)-1-(4-methylphenyl)propyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide

C20H27N3O3S2 — CID 8745531

IUPACN-[(1S)-1-(4-methylphenyl)propyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
SMILESCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(C)cc1
InChIInChI=1S/C20H27N3O3S2/c1-3-18(17-8-6-16(2)7-9-17)21-19(24)15-22-10-12-23(13-11-22)28(25,26)20-5-4-14-27-20/h4-9,14,18H,3,10-13,15H2,1-2H3,(H,21,24)/t18-/m0/s1
InChIKeyZKMUMWAZUIETQB-SFHVURJKSA-N
MW421.59 g/mol
LogP2.63
Rot. Bonds7

About N-[(1S)-1-(4-methylphenyl)propyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide

N-[(1S)-1-(4-methylphenyl)propyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide (PubChem CID 8745531) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[(1S)-1-(4-methylphenyl)propyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-methylphenyl)propyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
PubChem CID8745531
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC NameN-[(1S)-1-(4-methylphenyl)propyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
SMILESCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(C)cc1
InChIInChI=1S/C20H27N3O3S2/c1-3-18(17-8-6-16(2)7-9-17)21-19(24)15-22-10-12-23(13-11-22)28(25,26)20-5-4-14-27-20/h4-9,14,18H,3,10-13,15H2,1-2H3,(H,21,24)/t18-/m0/s1
InChIKeyZKMUMWAZUIETQB-SFHVURJKSA-N
XLogP2.63
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R,3S)-3-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]pentanoate
CID 8687063
N-[1-(4-methylphenyl)propyl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 71903024
N-[1-(3-chlorophenyl)ethyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 42913648
N-[(1R)-1-(4-methylphenyl)propyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 41248781
N-(tert-butylcarbamoyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 2655830
N,N-dimethyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 9111668
2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 98314213
N-(3,5-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 24680339
N-(2-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 8745789
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 24680238
N-(4-fluorophenyl)-2-[4-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8719352
1-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 110366560

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methylphenyl)propyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide?
The IUPAC name of N-[(1S)-1-(4-methylphenyl)propyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide (CID 8745531) is N-[(1S)-1-(4-methylphenyl)propyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(4-methylphenyl)propyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(4-methylphenyl)propyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide is CC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(C)cc1.
What is the InChIKey of N-[(1S)-1-(4-methylphenyl)propyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide?
The InChIKey is ZKMUMWAZUIETQB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-3-18(17-8-6-16(2)7-9-17)21-19(24)15-22-10-12-23(13-11-22)28(25,26)20-5-4-14-27-20/h4-9,14,18H,3,10-13,15H2,1-2H3,(H,21,24)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methylphenyl)propyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide?
N-[(1S)-1-(4-methylphenyl)propyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide has a molecular weight of 421.59 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methylphenyl)propyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide is sourced from PubChem (CID 8745531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).