N-(4-bromophenyl)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanamide

C17H24BrN3O3S — CID 112840363

IUPACN-(4-bromophenyl)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanamide
SMILESO=C(CCN1CCN(C2CCS(=O)(=O)C2)CC1)Nc1ccc(Br)cc1
InChIInChI=1S/C17H24BrN3O3S/c18-14-1-3-15(4-2-14)19-17(22)5-7-20-8-10-21(11-9-20)16-6-12-25(23,24)13-16/h1-4,16H,5-13H2,(H,19,22)
InChIKeyWXJQAVZGRNRWCG-UHFFFAOYSA-N
MW430.37 g/mol
LogP1.58
Rot. Bonds5

About N-(4-bromophenyl)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanamide

N-(4-bromophenyl)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanamide (PubChem CID 112840363) has the molecular formula C17H24BrN3O3S and a molecular weight of 430.37 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanamide
PubChem CID112840363
Molecular FormulaC17H24BrN3O3S
Molecular Weight430.37 g/mol
Exact Mass429.07
IUPAC NameN-(4-bromophenyl)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanamide
SMILESO=C(CCN1CCN(C2CCS(=O)(=O)C2)CC1)Nc1ccc(Br)cc1
InChIInChI=1S/C17H24BrN3O3S/c18-14-1-3-15(4-2-14)19-17(22)5-7-20-8-10-21(11-9-20)16-6-12-25(23,24)13-16/h1-4,16H,5-13H2,(H,19,22)
InChIKeyWXJQAVZGRNRWCG-UHFFFAOYSA-N
XLogP1.58
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(azepan-1-yl)phenyl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetamide
CID 22108504
3-(4-cyclopentylpiperazin-1-yl)-N-phenylpropanamide
CID 86928095
N-(4-bromophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide
CID 61058649
ethyl 1-[3-(4-bromoanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 1149589
2-[[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 30633399
2-[4-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 112773553
N-(4-acetylphenyl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109653
3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(4-bromophenyl)propanamide;hydrochloride
CID 120774162
4-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8600244
N-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide;dihydrochloride
CID 19661853
2-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanol
CID 63312824
N-(4-bromophenyl)-3-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]propanamide
CID 60508186

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanamide?
The IUPAC name of N-(4-bromophenyl)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanamide (CID 112840363) is N-(4-bromophenyl)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-(4-bromophenyl)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanamide?
The canonical SMILES for N-(4-bromophenyl)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanamide is O=C(CCN1CCN(C2CCS(=O)(=O)C2)CC1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanamide?
The InChIKey is WXJQAVZGRNRWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O3S/c18-14-1-3-15(4-2-14)19-17(22)5-7-20-8-10-21(11-9-20)16-6-12-25(23,24)13-16/h1-4,16H,5-13H2,(H,19,22).
What are the key properties of N-(4-bromophenyl)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanamide?
N-(4-bromophenyl)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanamide has a molecular weight of 430.37 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanamide is sourced from PubChem (CID 112840363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).