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

C17H17BrN2O3S — CID 2811112

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-bromothiophen-2-yl)methanone
SMILESO=C(c1sccc1Br)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H17BrN2O3S/c18-13-3-8-24-16(13)17(21)20-6-4-19(5-7-20)10-12-1-2-14-15(9-12)23-11-22-14/h1-3,8-9H,4-7,10-11H2
InChIKeyKVRLKJHFLJLNMY-UHFFFAOYSA-N
MW409.31 g/mol
LogP3.20
Rot. Bonds3

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-bromothiophen-2-yl)methanone (PubChem CID 2811112) 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]-(3-bromothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-bromothiophen-2-yl)methanone
PubChem CID2811112
Molecular FormulaC17H17BrN2O3S
Molecular Weight409.31 g/mol
Exact Mass408.01
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-bromothiophen-2-yl)methanone
SMILESO=C(c1sccc1Br)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H17BrN2O3S/c18-13-3-8-24-16(13)17(21)20-6-4-19(5-7-20)10-12-1-2-14-15(9-12)23-11-22-14/h1-3,8-9H,4-7,10-11H2
InChIKeyKVRLKJHFLJLNMY-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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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 32920052
[4-(1,3-Benzodioxol-5-ylmethyl)piperazino](2-thienyl)methanone
CID 670283
N-[(1E)-1-(1,3-benzodioxol-5-yl)-3-(morpholin-4-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 1910647
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-2-thiophenecarboxamide
CID 2811304
[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-[2-(ethylthio)phenyl]methanone
CID 1091334
[4-[(3-Bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 1131718
1-(1,3-Benzodioxol-5-ylmethyl)-4-[3-(2-thienyl)acryloyl]piperazine
CID 1347485
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2Z)-3-thien-2-ylprop-2-enoyl]piperazine
CID 1954901
1-(1,3-Benzodioxol-5-ylmethyl)-4-{[1-(2-thienylmethyl)-4-piperidinyl]carbonyl}piperazine oxalate
CID 2903734
N-(1,3-benzodioxol-5-ylmethyl)-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide
CID 4057150
[4-(1,3-Benzodioxol-5-ylmethyl)piperazino](3-methoxy-2-thienyl)methanone
CID 4552727
1-[4-[(3,4-Dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 9437492

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-bromothiophen-2-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-bromothiophen-2-yl)methanone (CID 2811112) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-bromothiophen-2-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-bromothiophen-2-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-bromothiophen-2-yl)methanone is O=C(c1sccc1Br)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-bromothiophen-2-yl)methanone?
The InChIKey is KVRLKJHFLJLNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3S/c18-13-3-8-24-16(13)17(21)20-6-4-19(5-7-20)10-12-1-2-14-15(9-12)23-11-22-14/h1-3,8-9H,4-7,10-11H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-bromothiophen-2-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-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]-(3-bromothiophen-2-yl)methanone is sourced from PubChem (CID 2811112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).