1,3-benzodioxol-5-yl-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone

C23H28N2O3S — CID 45210836

IUPAC1,3-benzodioxol-5-yl-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2cc(CN3CCCC3)cs2)C1
InChIInChI=1S/C23H28N2O3S/c26-23(18-5-6-21-22(11-18)28-16-27-21)19-4-3-9-25(13-19)14-20-10-17(15-29-20)12-24-7-1-2-8-24/h5-6,10-11,15,19H,1-4,7-9,12-14,16H2
InChIKeyIRUYZCJNRVABLB-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.17
Rot. Bonds6

About 1,3-benzodioxol-5-yl-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone

1,3-benzodioxol-5-yl-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone (PubChem CID 45210836) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone
PubChem CID45210836
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name1,3-benzodioxol-5-yl-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2cc(CN3CCCC3)cs2)C1
InChIInChI=1S/C23H28N2O3S/c26-23(18-5-6-21-22(11-18)28-16-27-21)19-4-3-9-25(13-19)14-20-10-17(15-29-20)12-24-7-1-2-8-24/h5-6,10-11,15,19H,1-4,7-9,12-14,16H2
InChIKeyIRUYZCJNRVABLB-UHFFFAOYSA-N
XLogP4.17
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzodioxol-5-yl-[1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
CID 24792971
1,3-benzodioxol-5-yl-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 42508881
1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone
CID 26391983
1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone
CID 45248662
1,3-benzodioxol-5-yl-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanone
CID 45187766
1-[4-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 92770234
3-(1,3-benzodioxole-5-carbonyl)-N,N-dimethylpiperidine-1-sulfonamide
CID 45176869
[(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone
CID 26316620
methyl 4-[(3R)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-4-oxobutanoate
CID 42193338
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid
CID 65054433
1-[4-[[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 45188337
(3R)-N-(4-acetylphenyl)-3-(1,3-benzodioxole-5-carbonyl)piperidine-1-carboxamide
CID 42147863

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone (CID 45210836) is 1,3-benzodioxol-5-yl-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone is O=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2cc(CN3CCCC3)cs2)C1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone?
The InChIKey is IRUYZCJNRVABLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c26-23(18-5-6-21-22(11-18)28-16-27-21)19-4-3-9-25(13-19)14-20-10-17(15-29-20)12-24-7-1-2-8-24/h5-6,10-11,15,19H,1-4,7-9,12-14,16H2.
What are the key properties of 1,3-benzodioxol-5-yl-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone?
1,3-benzodioxol-5-yl-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone has a molecular weight of 412.56 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 45210836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).