(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide

C20H22N2O5 — CID 1030627

IUPAC(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide
SMILESCc1occc1C(=O)N1CCC[C@H](C(=O)NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H22N2O5/c1-13-16(6-8-25-13)20(24)22-7-2-3-15(11-22)19(23)21-10-14-4-5-17-18(9-14)27-12-26-17/h4-6,8-9,15H,2-3,7,10-12H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyUBSVDJRYBJPCBN-HNNXBMFYSA-N
MW370.41 g/mol
LogP2.49
Rot. Bonds4

About (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide (PubChem CID 1030627) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide
PubChem CID1030627
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide
SMILESCc1occc1C(=O)N1CCC[C@H](C(=O)NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H22N2O5/c1-13-16(6-8-25-13)20(24)22-7-2-3-15(11-22)19(23)21-10-14-4-5-17-18(9-14)27-12-26-17/h4-6,8-9,15H,2-3,7,10-12H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyUBSVDJRYBJPCBN-HNNXBMFYSA-N
XLogP2.49
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 4876339
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
CID 53008268
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
CID 50799718
tert-butyl N-[2-[[(3R)-1-(2-methylfuran-3-carbonyl)piperidine-3-carbonyl]amino]ethyl]carbamate
CID 52511320
N-(1,3-benzodioxol-5-ylmethyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118410
ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate
CID 23995673
N-(1,3-benzodioxol-5-ylmethyl)-2-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109132202
N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890900
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylpiperidine-3-carboxamide
CID 92696285
ethyl 1-(2-methylfuran-3-carbonyl)piperidine-3-carboxylate
CID 43406992
N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-cyclopropyl-2-methylfuran-3-carboxamide
CID 4119534
1-(2-methylfuran-3-carbonyl)-N,N-dipropylpiperidine-3-carboxamide
CID 42780033

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide (CID 1030627) is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide is Cc1occc1C(=O)N1CCC[C@H](C(=O)NCc2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide?
The InChIKey is UBSVDJRYBJPCBN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-13-16(6-8-25-13)20(24)22-7-2-3-15(11-22)19(23)21-10-14-4-5-17-18(9-14)27-12-26-17/h4-6,8-9,15H,2-3,7,10-12H2,1H3,(H,21,23)/t15-/m0/s1.
What are the key properties of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide?
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide has a molecular weight of 370.41 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 1030627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).