[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromothiophen-2-yl)methanone

C17H17BrN2O3S — CID 1245914

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromothiophen-2-yl)methanone
SMILESO=C(c1ccc(Br)s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H17BrN2O3S/c18-16-4-3-15(24-16)17(21)20-7-5-19(6-8-20)10-12-1-2-13-14(9-12)23-11-22-13/h1-4,9H,5-8,10-11H2
InChIKeySNKXUMLGRFCBME-UHFFFAOYSA-N
MW409.31 g/mol
LogP3.20
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromothiophen-2-yl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromothiophen-2-yl)methanone (PubChem CID 1245914) has the molecular formula C17H17BrN2O3S and a molecular weight of 409.31 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromothiophen-2-yl)methanone
PubChem CID1245914
Molecular FormulaC17H17BrN2O3S
Molecular Weight409.31 g/mol
Exact Mass408.01
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromothiophen-2-yl)methanone
SMILESO=C(c1ccc(Br)s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H17BrN2O3S/c18-16-4-3-15(24-16)17(21)20-7-5-19(6-8-20)10-12-1-2-13-14(9-12)23-11-22-13/h1-4,9H,5-8,10-11H2
InChIKeySNKXUMLGRFCBME-UHFFFAOYSA-N
XLogP3.20
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromothiophen-2-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromothiophen-2-yl)methanone (CID 1245914) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromothiophen-2-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromothiophen-2-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromothiophen-2-yl)methanone is O=C(c1ccc(Br)s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromothiophen-2-yl)methanone?
The InChIKey is SNKXUMLGRFCBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3S/c18-16-4-3-15(24-16)17(21)20-7-5-19(6-8-20)10-12-1-2-13-14(9-12)23-11-22-13/h1-4,9H,5-8,10-11H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromothiophen-2-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromothiophen-2-yl)methanone has a molecular weight of 409.31 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromothiophen-2-yl)methanone is sourced from PubChem (CID 1245914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).