[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-2-pentoxy-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone

C27H34N2O5S — CID 59148250

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-2-pentoxy-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone
SMILESCCCCCO[C@@H]1C[C@H](c2cccs2)C=C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)O1
InChIInChI=1S/C27H34N2O5S/c1-2-3-4-13-31-26-17-21(25-6-5-14-35-25)16-24(34-26)27(30)29-11-9-28(10-12-29)18-20-7-8-22-23(15-20)33-19-32-22/h5-8,14-16,21,26H,2-4,9-13,17-19H2,1H3/t21-,26+/m1/s1
InChIKeyOHBUUGATXVCHKI-RLWLMLJZSA-N
MW498.65 g/mol
LogP4.74
Rot. Bonds9

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-2-pentoxy-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-2-pentoxy-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone (PubChem CID 59148250) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-2-pentoxy-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-2-pentoxy-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone
PubChem CID59148250
Molecular FormulaC27H34N2O5S
Molecular Weight498.65 g/mol
Exact Mass498.22
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-2-pentoxy-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone
SMILESCCCCCO[C@@H]1C[C@H](c2cccs2)C=C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)O1
InChIInChI=1S/C27H34N2O5S/c1-2-3-4-13-31-26-17-21(25-6-5-14-35-25)16-24(34-26)27(30)29-11-9-28(10-12-29)18-20-7-8-22-23(15-20)33-19-32-22/h5-8,14-16,21,26H,2-4,9-13,17-19H2,1H3/t21-,26+/m1/s1
InChIKeyOHBUUGATXVCHKI-RLWLMLJZSA-N
XLogP4.74
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-4-(9H-fluoren-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]methanone
CID 23844007
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2R,4R)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone
CID 90264461
3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one
CID 6669806
N-[2-[[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-phenyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 6667070
[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone
CID 23760564
4-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 5016543
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 94478472
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone
CID 25236896
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 36681795
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone
CID 6667313
[4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 3290615

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-2-pentoxy-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-2-pentoxy-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone (CID 59148250) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-2-pentoxy-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-2-pentoxy-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-2-pentoxy-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone is CCCCCO[C@@H]1C[C@H](c2cccs2)C=C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)O1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-2-pentoxy-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone?
The InChIKey is OHBUUGATXVCHKI-RLWLMLJZSA-N. The full InChI is InChI=1S/C27H34N2O5S/c1-2-3-4-13-31-26-17-21(25-6-5-14-35-25)16-24(34-26)27(30)29-11-9-28(10-12-29)18-20-7-8-22-23(15-20)33-19-32-22/h5-8,14-16,21,26H,2-4,9-13,17-19H2,1H3/t21-,26+/m1/s1.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-2-pentoxy-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-2-pentoxy-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone has a molecular weight of 498.65 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-2-pentoxy-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone is sourced from PubChem (CID 59148250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).