5-bromo-N-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide

C22H22BrN3O2S — CID 112838776

IUPAC5-bromo-N-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
SMILESO=C(NCC(=O)N1CCN(Cc2cccc3ccccc23)CC1)c1ccc(Br)s1
InChIInChI=1S/C22H22BrN3O2S/c23-20-9-8-19(29-20)22(28)24-14-21(27)26-12-10-25(11-13-26)15-17-6-3-5-16-4-1-2-7-18(16)17/h1-9H,10-15H2,(H,24,28)
InChIKeyWBNCMSMGRHMUQS-UHFFFAOYSA-N
MW472.41 g/mol
LogP3.74
Rot. Bonds5

About 5-bromo-N-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide

5-bromo-N-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 112838776) has the molecular formula C22H22BrN3O2S and a molecular weight of 472.41 g/mol. Its IUPAC name is 5-bromo-N-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID112838776
Molecular FormulaC22H22BrN3O2S
Molecular Weight472.41 g/mol
Exact Mass471.06
IUPAC Name5-bromo-N-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
SMILESO=C(NCC(=O)N1CCN(Cc2cccc3ccccc23)CC1)c1ccc(Br)s1
InChIInChI=1S/C22H22BrN3O2S/c23-20-9-8-19(29-20)22(28)24-14-21(27)26-12-10-25(11-13-26)15-17-6-3-5-16-4-1-2-7-18(16)17/h1-9H,10-15H2,(H,24,28)
InChIKeyWBNCMSMGRHMUQS-UHFFFAOYSA-N
XLogP3.74
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]benzamide
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1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3,3-diphenylpropan-1-one
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CID 119834681
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5-bromo-N-[1-oxo-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propan-2-yl]thiophene-2-carboxamide
CID 55832874
3-amino-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119834694
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide (CID 112838776) is 5-bromo-N-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide is O=C(NCC(=O)N1CCN(Cc2cccc3ccccc23)CC1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is WBNCMSMGRHMUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O2S/c23-20-9-8-19(29-20)22(28)24-14-21(27)26-12-10-25(11-13-26)15-17-6-3-5-16-4-1-2-7-18(16)17/h1-9H,10-15H2,(H,24,28).
What are the key properties of 5-bromo-N-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide?
5-bromo-N-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 472.41 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 112838776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).