[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromo-4-methoxythiophen-3-yl)methanone

C18H19BrN2O4S — CID 10694348

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromo-4-methoxythiophen-3-yl)methanone
SMILESCOc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)csc1Br
InChIInChI=1S/C18H19BrN2O4S/c1-23-16-13(10-26-17(16)19)18(22)21-6-4-20(5-7-21)9-12-2-3-14-15(8-12)25-11-24-14/h2-3,8,10H,4-7,9,11H2,1H3
InChIKeyJDCVYRRDQQKKTC-UHFFFAOYSA-N
MW439.33 g/mol
LogP3.21
Rot. Bonds4

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromo-4-methoxythiophen-3-yl)methanone (PubChem CID 10694348) has the molecular formula C18H19BrN2O4S and a molecular weight of 439.33 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromo-4-methoxythiophen-3-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromo-4-methoxythiophen-3-yl)methanone
PubChem CID10694348
Molecular FormulaC18H19BrN2O4S
Molecular Weight439.33 g/mol
Exact Mass438.02
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromo-4-methoxythiophen-3-yl)methanone
SMILESCOc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)csc1Br
InChIInChI=1S/C18H19BrN2O4S/c1-23-16-13(10-26-17(16)19)18(22)21-6-4-20(5-7-21)9-12-2-3-14-15(8-12)25-11-24-14/h2-3,8,10H,4-7,9,11H2,1H3
InChIKeyJDCVYRRDQQKKTC-UHFFFAOYSA-N
XLogP3.21
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone
CID 25236896
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 17421616
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 1346837
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,5-dimethoxyphenyl]-N-methylmethanesulfonamide
CID 30148342
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 110854114
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 2361184
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone
CID 2082718
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 36681795
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 110392840
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-thiazol-5-yl)methanone
CID 110692139
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromo-4-methoxythiophen-3-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromo-4-methoxythiophen-3-yl)methanone (CID 10694348) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromo-4-methoxythiophen-3-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromo-4-methoxythiophen-3-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromo-4-methoxythiophen-3-yl)methanone is COc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)csc1Br.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromo-4-methoxythiophen-3-yl)methanone?
The InChIKey is JDCVYRRDQQKKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4S/c1-23-16-13(10-26-17(16)19)18(22)21-6-4-20(5-7-21)9-12-2-3-14-15(8-12)25-11-24-14/h2-3,8,10H,4-7,9,11H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromo-4-methoxythiophen-3-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromo-4-methoxythiophen-3-yl)methanone has a molecular weight of 439.33 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromo-4-methoxythiophen-3-yl)methanone is sourced from PubChem (CID 10694348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).