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

C22H27N3O3S — CID 51635588

IUPAC[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C22H27N3O3S/c26-22(18-5-11-29-15-18)25-6-1-2-19(14-25)24-9-7-23(8-10-24)13-17-3-4-20-21(12-17)28-16-27-20/h3-5,11-12,15,19H,1-2,6-10,13-14,16H2/t19-/m0/s1
InChIKeyPREWLNXLYWUWHX-IBGZPJMESA-N
MW413.54 g/mol
LogP2.90
Rot. Bonds4

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

[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 51635588) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone
PubChem CID51635588
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C22H27N3O3S/c26-22(18-5-11-29-15-18)25-6-1-2-19(14-25)24-9-7-23(8-10-24)13-17-3-4-20-21(12-17)28-16-27-20/h3-5,11-12,15,19H,1-2,6-10,13-14,16H2/t19-/m0/s1
InChIKeyPREWLNXLYWUWHX-IBGZPJMESA-N
XLogP2.90
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(furan-3-yl)methanone
CID 45185681
[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(4-ethenylphenyl)methanone
CID 29257669
[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone
CID 95718895
1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 95718243
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]propane-1,2-dione
CID 95710515
1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 56894262
1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]propane-1,2-dione
CID 56886383
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one
CID 29023733
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-cyclopropylethanone
CID 29027108
[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51635462
[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 29029817
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexylpiperidine-1-carboxamide
CID 29149493

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone (CID 51635588) is [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1.
What is the InChIKey of [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is PREWLNXLYWUWHX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N3O3S/c26-22(18-5-11-29-15-18)25-6-1-2-19(14-25)24-9-7-23(8-10-24)13-17-3-4-20-21(12-17)28-16-27-20/h3-5,11-12,15,19H,1-2,6-10,13-14,16H2/t19-/m0/s1.
What are the key properties of [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 413.54 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 51635588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).