(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-prop-2-enylpiperidine-3-carboxamide

C21H28N4O2 — CID 42466053

IUPAC(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-prop-2-enylpiperidine-3-carboxamide
SMILESC=CCNC(=O)[C@@H]1CCCN(C2CCN(c3nc4ccccc4o3)CC2)C1
InChIInChI=1S/C21H28N4O2/c1-2-11-22-20(26)16-6-5-12-25(15-16)17-9-13-24(14-10-17)21-23-18-7-3-4-8-19(18)27-21/h2-4,7-8,16-17H,1,5-6,9-15H2,(H,22,26)/t16-/m1/s1
InChIKeyHGKBVFDZSNGESY-MRXNPFEDSA-N
MW368.48 g/mol
LogP2.81
Rot. Bonds5

About (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-prop-2-enylpiperidine-3-carboxamide

(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-prop-2-enylpiperidine-3-carboxamide (PubChem CID 42466053) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-prop-2-enylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-prop-2-enylpiperidine-3-carboxamide
PubChem CID42466053
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-prop-2-enylpiperidine-3-carboxamide
SMILESC=CCNC(=O)[C@@H]1CCCN(C2CCN(c3nc4ccccc4o3)CC2)C1
InChIInChI=1S/C21H28N4O2/c1-2-11-22-20(26)16-6-5-12-25(15-16)17-9-13-24(14-10-17)21-23-18-7-3-4-8-19(18)27-21/h2-4,7-8,16-17H,1,5-6,9-15H2,(H,22,26)/t16-/m1/s1
InChIKeyHGKBVFDZSNGESY-MRXNPFEDSA-N
XLogP2.81
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-prop-2-enylpiperidine-3-carboxamide with MolForge

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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-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 95555683
(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
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-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide
CID 97131841
[(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone
CID 95502907
(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
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-3-carboxamide
CID 97115774
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 70769541

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-prop-2-enylpiperidine-3-carboxamide?
The IUPAC name of (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-prop-2-enylpiperidine-3-carboxamide (CID 42466053) is (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-prop-2-enylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-prop-2-enylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-prop-2-enylpiperidine-3-carboxamide is C=CCNC(=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-prop-2-enylpiperidine-3-carboxamide?
The InChIKey is HGKBVFDZSNGESY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-2-11-22-20(26)16-6-5-12-25(15-16)17-9-13-24(14-10-17)21-23-18-7-3-4-8-19(18)27-21/h2-4,7-8,16-17H,1,5-6,9-15H2,(H,22,26)/t16-/m1/s1.
What are the key properties of (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-prop-2-enylpiperidine-3-carboxamide?
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-prop-2-enylpiperidine-3-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-prop-2-enylpiperidine-3-carboxamide is sourced from PubChem (CID 42466053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).