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

C18H20N2O3S — CID 1245692

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylthiophen-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1
InChIInChI=1S/C18H20N2O3S/c1-13-8-15(11-24-13)18(21)20-6-4-19(5-7-20)10-14-2-3-16-17(9-14)23-12-22-16/h2-3,8-9,11H,4-7,10,12H2,1H3
InChIKeyHOWXAXKFHWLXSU-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.74
Rot. Bonds3

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylthiophen-3-yl)methanone (PubChem CID 1245692) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylthiophen-3-yl)methanone
PubChem CID1245692
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylthiophen-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1
InChIInChI=1S/C18H20N2O3S/c1-13-8-15(11-24-13)18(21)20-6-4-19(5-7-20)10-14-2-3-16-17(9-14)23-12-22-16/h2-3,8-9,11H,4-7,10,12H2,1H3
InChIKeyHOWXAXKFHWLXSU-UHFFFAOYSA-N
XLogP2.74
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.74
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
[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-(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]-(5-methylthiophen-3-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylthiophen-3-yl)methanone (CID 1245692) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylthiophen-3-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylthiophen-3-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylthiophen-3-yl)methanone is Cc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylthiophen-3-yl)methanone?
The InChIKey is HOWXAXKFHWLXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-13-8-15(11-24-13)18(21)20-6-4-19(5-7-20)10-14-2-3-16-17(9-14)23-12-22-16/h2-3,8-9,11H,4-7,10,12H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylthiophen-3-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methylthiophen-3-yl)methanone has a molecular weight of 344.44 g/mol, XLogP of 2.74, 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-methylthiophen-3-yl)methanone is sourced from PubChem (CID 1245692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).