[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-thiophen-2-ylmethanone

C17H18N2O3S — CID 670283

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H18N2O3S/c20-17(16-2-1-9-23-16)19-7-5-18(6-8-19)11-13-3-4-14-15(10-13)22-12-21-14/h1-4,9-10H,5-8,11-12H2
InChIKeyBPUKGOGZLOIVQU-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.43
Rot. Bonds3

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 670283) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID670283
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H18N2O3S/c20-17(16-2-1-9-23-16)19-7-5-18(6-8-19)11-13-3-4-14-15(10-13)22-12-21-14/h1-4,9-10H,5-8,11-12H2
InChIKeyBPUKGOGZLOIVQU-UHFFFAOYSA-N
XLogP2.43
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Piperazine, 1-benzoyl-4-piperonyl-
CID 201764
N-(2-Aminoethyl)-N-(4-(benzyloxy)-3-methoxybenzyl)thiophene-2-carboxamide
CID 11675630
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 32920052
N-Benzo[1,3]dioxol-5-ylmethyl-3-thiophen-2-yl-acrylamide
CID 784454
(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)(3-methylthiophen-2-yl)methanone
CID 1954203
N-piperonyl-1-(2-thienylsulfonyl)isonipecotamide
CID 1190420
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-(1,3-benzodioxol-5-yl)ethyl]-2-(2-thienyl)acetamide
CID 2970888
N-{[3-(5-{[(3S)-3-methyl-1-piperazinyl]methyl}-2-thienyl)phenyl]methyl}-1,3-benzodioxole-5-carboxamide
CID 44573305
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-methyl-2-thiophenecarboxamide
CID 4243180
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-2-thiophenecarboxamide
CID 2811304
(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)(thiophen-2-yl)methanone
CID 666794

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-thiophen-2-ylmethanone (CID 670283) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is BPUKGOGZLOIVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-17(16-2-1-9-23-16)19-7-5-18(6-8-19)11-13-3-4-14-15(10-13)22-12-21-14/h1-4,9-10H,5-8,11-12H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-thiophen-2-ylmethanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 330.41 g/mol, XLogP of 2.43, 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]-thiophen-2-ylmethanone is sourced from PubChem (CID 670283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).