2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C17H24BrN3O3S — CID 97077026

IUPAC2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CN1CCN(Cc2cccc(Br)c2)CC1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24BrN3O3S/c18-15-3-1-2-14(10-15)11-20-5-7-21(8-6-20)12-17(22)19-16-4-9-25(23,24)13-16/h1-3,10,16H,4-9,11-13H2,(H,19,22)/t16-/m1/s1
InChIKeyZZZBNBNIZPBNKU-MRXNPFEDSA-N
MW430.37 g/mol
LogP0.87
Rot. Bonds5

About 2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 97077026) has the molecular formula C17H24BrN3O3S and a molecular weight of 430.37 g/mol. Its IUPAC name is 2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID97077026
Molecular FormulaC17H24BrN3O3S
Molecular Weight430.37 g/mol
Exact Mass429.07
IUPAC Name2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CN1CCN(Cc2cccc(Br)c2)CC1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24BrN3O3S/c18-15-3-1-2-14(10-15)11-20-5-7-21(8-6-20)12-17(22)19-16-4-9-25(23,24)13-16/h1-3,10,16H,4-9,11-13H2,(H,19,22)/t16-/m1/s1
InChIKeyZZZBNBNIZPBNKU-MRXNPFEDSA-N
XLogP0.87
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 ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 71911996
2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30726667
2-(4-benzoylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9223139
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
CID 30624862
3-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]benzamide
CID 51240327
3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026399
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-(1,1-dioxothiolan-3-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 51170868
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)acetamide
CID 51240347
2-(6-bromoindol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 29140198
2-(5-bromoindol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 29135199
cis-(1R,2S)-2-(3-bromophenyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]cyclopropane-1-carboxamide
CID 98787009

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 97077026) is 2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is O=C(CN1CCN(Cc2cccc(Br)c2)CC1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is ZZZBNBNIZPBNKU-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H24BrN3O3S/c18-15-3-1-2-14(10-15)11-20-5-7-21(8-6-20)12-17(22)19-16-4-9-25(23,24)13-16/h1-3,10,16H,4-9,11-13H2,(H,19,22)/t16-/m1/s1.
What are the key properties of 2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 430.37 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 97077026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).