(3S)-N-cyclopentyl-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]piperidine-1-carboxamide

C21H28N4O5 — CID 95784757

IUPAC(3S)-N-cyclopentyl-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]piperidine-1-carboxamide
SMILESO=C(NNC(=O)[C@H]1COc2ccccc2O1)[C@H]1CCCN(C(=O)NC2CCCC2)C1
InChIInChI=1S/C21H28N4O5/c26-19(14-6-5-11-25(12-14)21(28)22-15-7-1-2-8-15)23-24-20(27)18-13-29-16-9-3-4-10-17(16)30-18/h3-4,9-10,14-15,18H,1-2,5-8,11-13H2,(H,22,28)(H,23,26)(H,24,27)/t14-,18+/m0/s1
InChIKeyQXLIJTZMQQUVTA-KBXCAEBGSA-N
MW416.48 g/mol
LogP1.34
Rot. Bonds3

About (3S)-N-cyclopentyl-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]piperidine-1-carboxamide

(3S)-N-cyclopentyl-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]piperidine-1-carboxamide (PubChem CID 95784757) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is (3S)-N-cyclopentyl-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-cyclopentyl-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]piperidine-1-carboxamide
PubChem CID95784757
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name(3S)-N-cyclopentyl-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]piperidine-1-carboxamide
SMILESO=C(NNC(=O)[C@H]1COc2ccccc2O1)[C@H]1CCCN(C(=O)NC2CCCC2)C1
InChIInChI=1S/C21H28N4O5/c26-19(14-6-5-11-25(12-14)21(28)22-15-7-1-2-8-15)23-24-20(27)18-13-29-16-9-3-4-10-17(16)30-18/h3-4,9-10,14-15,18H,1-2,5-8,11-13H2,(H,22,28)(H,23,26)(H,24,27)/t14-,18+/m0/s1
InChIKeyQXLIJTZMQQUVTA-KBXCAEBGSA-N
XLogP1.34
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-cyclopentyl-3-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]piperidine-1-carboxamide
CID 95784756
(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720
(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2397752
1-(benzenesulfonyl)-N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-3-carbohydrazide
CID 55648305
(3R)-1-N-cyclohexyl-3-N-cyclopropylpiperidine-1,3-dicarboxamide
CID 7435356
3-N-cyclohexyl-1-N-cyclopropylpiperidine-1,3-dicarboxamide
CID 51055483
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 9373992
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methanone
CID 51150235
(3S)-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94191023
potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate
CID 23710046
3-N-cyclohexyl-1-N-(oxan-4-yl)piperidine-1,3-dicarboxamide
CID 71936022
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopentyl-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-N-cyclopentyl-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]piperidine-1-carboxamide (CID 95784757) is (3S)-N-cyclopentyl-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-cyclopentyl-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-cyclopentyl-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]piperidine-1-carboxamide is O=C(NNC(=O)[C@H]1COc2ccccc2O1)[C@H]1CCCN(C(=O)NC2CCCC2)C1.
What is the InChIKey of (3S)-N-cyclopentyl-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]piperidine-1-carboxamide?
The InChIKey is QXLIJTZMQQUVTA-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H28N4O5/c26-19(14-6-5-11-25(12-14)21(28)22-15-7-1-2-8-15)23-24-20(27)18-13-29-16-9-3-4-10-17(16)30-18/h3-4,9-10,14-15,18H,1-2,5-8,11-13H2,(H,22,28)(H,23,26)(H,24,27)/t14-,18+/m0/s1.
What are the key properties of (3S)-N-cyclopentyl-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]piperidine-1-carboxamide?
(3S)-N-cyclopentyl-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]piperidine-1-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclopentyl-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]piperidine-1-carboxamide is sourced from PubChem (CID 95784757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).