(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide

C21H25N3O3 — CID 95353130

IUPAC(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)[C@H]1CCCN(Cc2cccnc2)C1
InChIInChI=1S/C21H25N3O3/c25-21(23-12-18-15-26-19-7-1-2-8-20(19)27-18)17-6-4-10-24(14-17)13-16-5-3-9-22-11-16/h1-3,5,7-9,11,17-18H,4,6,10,12-15H2,(H,23,25)/t17-,18-/m0/s1
InChIKeyGILIYRGIWXEMCL-ROUUACIJSA-N
MW367.45 g/mol
LogP2.25
Rot. Bonds5

About (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide

(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide (PubChem CID 95353130) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide
PubChem CID95353130
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)[C@H]1CCCN(Cc2cccnc2)C1
InChIInChI=1S/C21H25N3O3/c25-21(23-12-18-15-26-19-7-1-2-8-20(19)27-18)17-6-4-10-24(14-17)13-16-5-3-9-22-11-16/h1-3,5,7-9,11,17-18H,4,6,10,12-15H2,(H,23,25)/t17-,18-/m0/s1
InChIKeyGILIYRGIWXEMCL-ROUUACIJSA-N
XLogP2.25
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 95353129
(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 125077563
(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 95345095
(3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 38835309
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
CID 5307238
1-[(3,4-dichlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide
CID 133250707
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 42924071
(3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 30784334
(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 39724113
(3R)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 95282277
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide
CID 40819163
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133250892

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide (CID 95353130) is (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide is O=C(NC[C@H]1COc2ccccc2O1)[C@H]1CCCN(Cc2cccnc2)C1.
What is the InChIKey of (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide?
The InChIKey is GILIYRGIWXEMCL-ROUUACIJSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-21(23-12-18-15-26-19-7-1-2-8-20(19)27-18)17-6-4-10-24(14-17)13-16-5-3-9-22-11-16/h1-3,5,7-9,11,17-18H,4,6,10,12-15H2,(H,23,25)/t17-,18-/m0/s1.
What are the key properties of (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide?
(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 95353130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).