(2S)-2-(4-nitrophenoxy)-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)propanamide

C20H21N5O5 — CID 29091827

IUPAC(2S)-2-(4-nitrophenoxy)-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)propanamide
SMILESC[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(N2CCCCC2)c2nonc12
InChIInChI=1S/C20H21N5O5/c1-13(29-15-7-5-14(6-8-15)25(27)28)20(26)21-16-9-10-17(19-18(16)22-30-23-19)24-11-3-2-4-12-24/h5-10,13H,2-4,11-12H2,1H3,(H,21,26)/t13-/m0/s1
InChIKeyVWYYUHCNZLRBHP-ZDUSSCGKSA-N
MW411.42 g/mol
LogP3.53
Rot. Bonds6

About (2S)-2-(4-nitrophenoxy)-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)propanamide

(2S)-2-(4-nitrophenoxy)-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)propanamide (PubChem CID 29091827) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is (2S)-2-(4-nitrophenoxy)-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-nitrophenoxy)-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)propanamide
PubChem CID29091827
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Name(2S)-2-(4-nitrophenoxy)-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)propanamide
SMILESC[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(N2CCCCC2)c2nonc12
InChIInChI=1S/C20H21N5O5/c1-13(29-15-7-5-14(6-8-15)25(27)28)20(26)21-16-9-10-17(19-18(16)22-30-23-19)24-11-3-2-4-12-24/h5-10,13H,2-4,11-12H2,1H3,(H,21,26)/t13-/m0/s1
InChIKeyVWYYUHCNZLRBHP-ZDUSSCGKSA-N
XLogP3.53
TPSA123.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(azepane-1-carbonyl)phenyl]-2-(4-nitrophenoxy)propanamide
CID 4951317
2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
(2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-(4-nitrophenoxy)propanamide
CID 40674507
(2R)-N-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenoxy)propanamide
CID 7816909
2-(4-methoxyphenoxy)-N-(2-piperidin-1-ylphenyl)propanamide
CID 42935521
2-[2-(4-nitrophenoxy)propanoylamino]-N-propan-2-ylbenzamide
CID 4951327
1-(2-fluorophenyl)-3-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)urea
CID 17174433
N-(2-cyanophenyl)-2-(4-nitrophenoxy)propanamide
CID 4951222
2-(4-methoxyphenoxy)-N-(2-pyrrolidin-1-ylphenyl)propanamide
CID 51327229
2-(4-methylphenoxy)-N-(2-pyrrolidin-1-ylphenyl)propanamide
CID 43024969
(2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide
CID 2632168
1-methyl-4-[(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]pyrazole-5-carboxylic acid
CID 19496427

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-nitrophenoxy)-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)propanamide?
The IUPAC name of (2S)-2-(4-nitrophenoxy)-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)propanamide (CID 29091827) is (2S)-2-(4-nitrophenoxy)-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)propanamide.
What is the SMILES notation for (2S)-2-(4-nitrophenoxy)-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)propanamide?
The canonical SMILES for (2S)-2-(4-nitrophenoxy)-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)propanamide is C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(N2CCCCC2)c2nonc12.
What is the InChIKey of (2S)-2-(4-nitrophenoxy)-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)propanamide?
The InChIKey is VWYYUHCNZLRBHP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-13(29-15-7-5-14(6-8-15)25(27)28)20(26)21-16-9-10-17(19-18(16)22-30-23-19)24-11-3-2-4-12-24/h5-10,13H,2-4,11-12H2,1H3,(H,21,26)/t13-/m0/s1.
What are the key properties of (2S)-2-(4-nitrophenoxy)-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)propanamide?
(2S)-2-(4-nitrophenoxy)-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)propanamide has a molecular weight of 411.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-nitrophenoxy)-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)propanamide is sourced from PubChem (CID 29091827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).