(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(methylamino)ethyl]piperidine-3-carboxamide

C21H31N5O2 — CID 95555683

IUPAC(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
SMILESCNCCNC(=O)[C@@H]1CCCN(C2CCN(c3nc4ccccc4o3)CC2)C1
InChIInChI=1S/C21H31N5O2/c1-22-10-11-23-20(27)16-5-4-12-26(15-16)17-8-13-25(14-9-17)21-24-18-6-2-3-7-19(18)28-21/h2-3,6-7,16-17,22H,4-5,8-15H2,1H3,(H,23,27)/t16-/m1/s1
InChIKeyHPYHZSBEEUWHPX-MRXNPFEDSA-N
MW385.51 g/mol
LogP1.84
Rot. Bonds6

About (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(methylamino)ethyl]piperidine-3-carboxamide

(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(methylamino)ethyl]piperidine-3-carboxamide (PubChem CID 95555683) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(methylamino)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
PubChem CID95555683
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
SMILESCNCCNC(=O)[C@@H]1CCCN(C2CCN(c3nc4ccccc4o3)CC2)C1
InChIInChI=1S/C21H31N5O2/c1-22-10-11-23-20(27)16-5-4-12-26(15-16)17-8-13-25(14-9-17)21-24-18-6-2-3-7-19(18)28-21/h2-3,6-7,16-17,22H,4-5,8-15H2,1H3,(H,23,27)/t16-/m1/s1
InChIKeyHPYHZSBEEUWHPX-MRXNPFEDSA-N
XLogP1.84
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(cyclopropylmethyl)piperidine-3-carboxamide
CID 45181110
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-prop-2-enylpiperidine-3-carboxamide
CID 42466053
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 25458988
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-cyclobutylpiperidine-3-carboxamide
CID 26324983
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide
CID 97131841
1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid;dihydrochloride
CID 154895890
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 45178109
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
CID 25457994
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
CID 25457999
methyl 3-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]propanoate
CID 42311490
1-(1,3-benzoxazol-2-yl)-N-(3-ethoxypropyl)piperidine-3-carboxamide
CID 3654131
[(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone
CID 95502907

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(methylamino)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(methylamino)ethyl]piperidine-3-carboxamide (CID 95555683) is (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(methylamino)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(methylamino)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(methylamino)ethyl]piperidine-3-carboxamide is CNCCNC(=O)[C@@H]1CCCN(C2CCN(c3nc4ccccc4o3)CC2)C1.
What is the InChIKey of (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(methylamino)ethyl]piperidine-3-carboxamide?
The InChIKey is HPYHZSBEEUWHPX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-22-10-11-23-20(27)16-5-4-12-26(15-16)17-8-13-25(14-9-17)21-24-18-6-2-3-7-19(18)28-21/h2-3,6-7,16-17,22H,4-5,8-15H2,1H3,(H,23,27)/t16-/m1/s1.
What are the key properties of (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(methylamino)ethyl]piperidine-3-carboxamide?
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(methylamino)ethyl]piperidine-3-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(methylamino)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 95555683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).