2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide

C23H25BrN4OS — CID 46429206

IUPAC2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
SMILESCc1ccc(C(NC(=O)CN2CCN(c3ccc(Br)cn3)CC2)c2cccs2)cc1
InChIInChI=1S/C23H25BrN4OS/c1-17-4-6-18(7-5-17)23(20-3-2-14-30-20)26-22(29)16-27-10-12-28(13-11-27)21-9-8-19(24)15-25-21/h2-9,14-15,23H,10-13,16H2,1H3,(H,26,29)
InChIKeyXOJATHAVQIGIPT-UHFFFAOYSA-N
MW485.45 g/mol
LogP4.24
Rot. Bonds6

About 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide

2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide (PubChem CID 46429206) has the molecular formula C23H25BrN4OS and a molecular weight of 485.45 g/mol. Its IUPAC name is 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide.

Molecular Properties

Compound Name2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
PubChem CID46429206
Molecular FormulaC23H25BrN4OS
Molecular Weight485.45 g/mol
Exact Mass484.09
IUPAC Name2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
SMILESCc1ccc(C(NC(=O)CN2CCN(c3ccc(Br)cn3)CC2)c2cccs2)cc1
InChIInChI=1S/C23H25BrN4OS/c1-17-4-6-18(7-5-17)23(20-3-2-14-30-20)26-22(29)16-27-10-12-28(13-11-27)21-9-8-19(24)15-25-21/h2-9,14-15,23H,10-13,16H2,1H3,(H,26,29)
InChIKeyXOJATHAVQIGIPT-UHFFFAOYSA-N
XLogP4.24
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 18088811
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 46444722
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 46560982
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 111123159
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]acetamide
CID 30627443
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
CID 56684572
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 37407100
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 8546590
2-[4-[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]-N-phenylacetamide
CID 166192323
2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 98314213
N-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30622575
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 37406824

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide?
The IUPAC name of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide (CID 46429206) is 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide.
What is the SMILES notation for 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide?
The canonical SMILES for 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide is Cc1ccc(C(NC(=O)CN2CCN(c3ccc(Br)cn3)CC2)c2cccs2)cc1.
What is the InChIKey of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide?
The InChIKey is XOJATHAVQIGIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4OS/c1-17-4-6-18(7-5-17)23(20-3-2-14-30-20)26-22(29)16-27-10-12-28(13-11-27)21-9-8-19(24)15-25-21/h2-9,14-15,23H,10-13,16H2,1H3,(H,26,29).
What are the key properties of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide?
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide has a molecular weight of 485.45 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide is sourced from PubChem (CID 46429206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).