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

C17H17ClN2O3S — CID 2811109

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-chlorothiophen-2-yl)methanone
SMILESO=C(c1sccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H17ClN2O3S/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
InChIKeyLCSQHRHDGHYGCD-UHFFFAOYSA-N
MW364.85 g/mol
LogP3.09
Rot. Bonds3

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-chlorothiophen-2-yl)methanone (PubChem CID 2811109) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-chlorothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-chlorothiophen-2-yl)methanone
PubChem CID2811109
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-chlorothiophen-2-yl)methanone
SMILESO=C(c1sccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H17ClN2O3S/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
InChIKeyLCSQHRHDGHYGCD-UHFFFAOYSA-N
XLogP3.09
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 1347485
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CID 1954901
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CID 2811112
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CID 2903734
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CID 4552727
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CID 5442639
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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-chlorothiophen-2-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-chlorothiophen-2-yl)methanone (CID 2811109) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-chlorothiophen-2-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-chlorothiophen-2-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-chlorothiophen-2-yl)methanone is O=C(c1sccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-chlorothiophen-2-yl)methanone?
The InChIKey is LCSQHRHDGHYGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/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-chlorothiophen-2-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-chlorothiophen-2-yl)methanone has a molecular weight of 364.85 g/mol, XLogP of 3.09, 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-chlorothiophen-2-yl)methanone is sourced from PubChem (CID 2811109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).