(3S)-N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide

C27H34N4O3 — CID 92682483

IUPAC(3S)-N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CCCN(C(=O)N2CCOc3ccccc32)C1
InChIInChI=1S/C27H34N4O3/c32-26(28-23-12-15-29(16-13-23)19-21-7-2-1-3-8-21)22-9-6-14-30(20-22)27(33)31-17-18-34-25-11-5-4-10-24(25)31/h1-5,7-8,10-11,22-23H,6,9,12-20H2,(H,28,32)/t22-/m0/s1
InChIKeyKVRQBCHTKSSAQP-QFIPXVFZSA-N
MW462.59 g/mol
LogP3.50
Rot. Bonds4

About (3S)-N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide

(3S)-N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide (PubChem CID 92682483) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is (3S)-N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide
PubChem CID92682483
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name(3S)-N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CCCN(C(=O)N2CCOc3ccccc32)C1
InChIInChI=1S/C27H34N4O3/c32-26(28-23-12-15-29(16-13-23)19-21-7-2-1-3-8-21)22-9-6-14-30(20-22)27(33)31-17-18-34-25-11-5-4-10-24(25)31/h1-5,7-8,10-11,22-23H,6,9,12-20H2,(H,28,32)/t22-/m0/s1
InChIKeyKVRQBCHTKSSAQP-QFIPXVFZSA-N
XLogP3.50
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide with MolForge

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Related Compounds

N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide
CID 22521292
1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 22521309
N-(1-benzylpiperidin-4-yl)-1-butanoylpiperidine-3-carboxamide
CID 55882707
N-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide
CID 2729529
N-(1-benzylpiperidin-4-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 46404586
(3R)-N-(1-benzylpiperidin-4-yl)-1-(3-chlorobenzoyl)piperidine-3-carboxamide
CID 93060233
N-(1-benzylpiperidin-4-yl)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-3-carboxamide
CID 42780010
N-(1-benzylpiperidin-4-yl)-1-methylsulfonylpiperidine-3-carboxamide
CID 55556316
1-benzyl-N-cyclopentylpiperidine-4-carboxamide
CID 2186968
N-(1-benzylpiperidin-4-yl)-1-pyridin-4-ylpiperidine-3-carboxamide
CID 46384645
1-acetyl-N-(1-benzylpiperidin-4-yl)piperidine-4-carboxamide
CID 108804424
N-(1-benzylpiperidin-4-yl)-2-oxo-2-pyrrolidin-1-ylacetamide
CID 108521147

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide (CID 92682483) is (3S)-N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CCCN(C(=O)N2CCOc3ccccc32)C1.
What is the InChIKey of (3S)-N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide?
The InChIKey is KVRQBCHTKSSAQP-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34N4O3/c32-26(28-23-12-15-29(16-13-23)19-21-7-2-1-3-8-21)22-9-6-14-30(20-22)27(33)31-17-18-34-25-11-5-4-10-24(25)31/h1-5,7-8,10-11,22-23H,6,9,12-20H2,(H,28,32)/t22-/m0/s1.
What are the key properties of (3S)-N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide?
(3S)-N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 92682483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).