(2S)-2-(6-chlorobenzotriazol-1-yl)oxy-N-(4-piperidin-1-ylphenyl)propanamide

C20H22ClN5O2 — CID 7550497

IUPAC(2S)-2-(6-chlorobenzotriazol-1-yl)oxy-N-(4-piperidin-1-ylphenyl)propanamide
SMILESC[C@H](On1nnc2ccc(Cl)cc21)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H22ClN5O2/c1-14(28-26-19-13-15(21)5-10-18(19)23-24-26)20(27)22-16-6-8-17(9-7-16)25-11-3-2-4-12-25/h5-10,13-14H,2-4,11-12H2,1H3,(H,22,27)/t14-/m0/s1
InChIKeyFZCSLHKCTOWCEV-AWEZNQCLSA-N
MW399.88 g/mol
LogP3.53
Rot. Bonds5

About (2S)-2-(6-chlorobenzotriazol-1-yl)oxy-N-(4-piperidin-1-ylphenyl)propanamide

(2S)-2-(6-chlorobenzotriazol-1-yl)oxy-N-(4-piperidin-1-ylphenyl)propanamide (PubChem CID 7550497) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is (2S)-2-(6-chlorobenzotriazol-1-yl)oxy-N-(4-piperidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(6-chlorobenzotriazol-1-yl)oxy-N-(4-piperidin-1-ylphenyl)propanamide
PubChem CID7550497
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name(2S)-2-(6-chlorobenzotriazol-1-yl)oxy-N-(4-piperidin-1-ylphenyl)propanamide
SMILESC[C@H](On1nnc2ccc(Cl)cc21)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H22ClN5O2/c1-14(28-26-19-13-15(21)5-10-18(19)23-24-26)20(27)22-16-6-8-17(9-7-16)25-11-3-2-4-12-25/h5-10,13-14H,2-4,11-12H2,1H3,(H,22,27)/t14-/m0/s1
InChIKeyFZCSLHKCTOWCEV-AWEZNQCLSA-N
XLogP3.53
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(6-chlorobenzotriazol-1-yl)oxy-N-(4-fluorophenyl)propanamide
CID 7697064
2-(6-chlorobenzotriazol-1-yl)oxy-N-(3,4-dimethoxyphenyl)propanamide
CID 17419510
2-(4-chlorophenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 18268297
N-[4-(azepan-1-yl)phenyl]-2-(4-chlorophenoxy)propanamide
CID 18291163
(2R)-2-(6-chlorobenzotriazol-1-yl)oxy-N-(2-fluorophenyl)propanamide
CID 7687183
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate
CID 7781765
(2S)-2-(benzotriazol-1-yloxy)-N-(3-chlorophenyl)propanamide
CID 7668539
(2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide
CID 51869081
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017618
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949863
(2R)-2-(2-chlorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 39126898
(2S)-2-(3,5-dimethoxyphenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 7550636

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-chlorobenzotriazol-1-yl)oxy-N-(4-piperidin-1-ylphenyl)propanamide?
The IUPAC name of (2S)-2-(6-chlorobenzotriazol-1-yl)oxy-N-(4-piperidin-1-ylphenyl)propanamide (CID 7550497) is (2S)-2-(6-chlorobenzotriazol-1-yl)oxy-N-(4-piperidin-1-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(6-chlorobenzotriazol-1-yl)oxy-N-(4-piperidin-1-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-(6-chlorobenzotriazol-1-yl)oxy-N-(4-piperidin-1-ylphenyl)propanamide is C[C@H](On1nnc2ccc(Cl)cc21)C(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of (2S)-2-(6-chlorobenzotriazol-1-yl)oxy-N-(4-piperidin-1-ylphenyl)propanamide?
The InChIKey is FZCSLHKCTOWCEV-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-14(28-26-19-13-15(21)5-10-18(19)23-24-26)20(27)22-16-6-8-17(9-7-16)25-11-3-2-4-12-25/h5-10,13-14H,2-4,11-12H2,1H3,(H,22,27)/t14-/m0/s1.
What are the key properties of (2S)-2-(6-chlorobenzotriazol-1-yl)oxy-N-(4-piperidin-1-ylphenyl)propanamide?
(2S)-2-(6-chlorobenzotriazol-1-yl)oxy-N-(4-piperidin-1-ylphenyl)propanamide has a molecular weight of 399.88 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-chlorobenzotriazol-1-yl)oxy-N-(4-piperidin-1-ylphenyl)propanamide is sourced from PubChem (CID 7550497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).