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

C18H20N2O4S — CID 4552727

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methoxythiophen-2-yl)methanone
SMILESCOc1ccsc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H20N2O4S/c1-22-15-4-9-25-17(15)18(21)20-7-5-19(6-8-20)11-13-2-3-14-16(10-13)24-12-23-14/h2-4,9-10H,5-8,11-12H2,1H3
InChIKeyXAXRJSVSHCLQLP-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.44
Rot. Bonds4

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methoxythiophen-2-yl)methanone (PubChem CID 4552727) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methoxythiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methoxythiophen-2-yl)methanone
PubChem CID4552727
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methoxythiophen-2-yl)methanone
SMILESCOc1ccsc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H20N2O4S/c1-22-15-4-9-25-17(15)18(21)20-7-5-19(6-8-20)11-13-2-3-14-16(10-13)24-12-23-14/h2-4,9-10H,5-8,11-12H2,1H3
InChIKeyXAXRJSVSHCLQLP-UHFFFAOYSA-N
XLogP2.44
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 32920052
(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-{[3-(5-{[(3S)-3-methyl-1-piperazinyl]methyl}-2-thienyl)phenyl]methyl}-1,3-benzodioxole-5-carboxamide
CID 44573305
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
[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-[2-(ethylthio)phenyl]methanone
CID 1091334
Thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131710
1-(2,3-Dimethoxybenzoyl)-4-(2-thienylcarbonyl)piperazine
CID 1148081
[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone
CID 1273302
1-(1,3-Benzodioxol-5-ylmethyl)-4-[3-(2-thienyl)acryloyl]piperazine
CID 1347485

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methoxythiophen-2-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methoxythiophen-2-yl)methanone (CID 4552727) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methoxythiophen-2-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methoxythiophen-2-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methoxythiophen-2-yl)methanone is COc1ccsc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methoxythiophen-2-yl)methanone?
The InChIKey is XAXRJSVSHCLQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-22-15-4-9-25-17(15)18(21)20-7-5-19(6-8-20)11-13-2-3-14-16(10-13)24-12-23-14/h2-4,9-10H,5-8,11-12H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methoxythiophen-2-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methoxythiophen-2-yl)methanone has a molecular weight of 360.44 g/mol, XLogP of 2.44, 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]-(3-methoxythiophen-2-yl)methanone is sourced from PubChem (CID 4552727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).