(2S)-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-2-phenylbutanamide

C20H22N4O3 — CID 27519968

IUPAC(2S)-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-2-phenylbutanamide
SMILESCC[C@H](C(=O)Nc1ccc(N2CCOCC2)c2nonc12)c1ccccc1
InChIInChI=1S/C20H22N4O3/c1-2-15(14-6-4-3-5-7-14)20(25)21-16-8-9-17(19-18(16)22-27-23-19)24-10-12-26-13-11-24/h3-9,15H,2,10-13H2,1H3,(H,21,25)/t15-/m0/s1
InChIKeyACIRYWHZPBPIGN-HNNXBMFYSA-N
MW366.42 g/mol
LogP3.19
Rot. Bonds5

About (2S)-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-2-phenylbutanamide

(2S)-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-2-phenylbutanamide (PubChem CID 27519968) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (2S)-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-2-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-2-phenylbutanamide
PubChem CID27519968
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(2S)-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-2-phenylbutanamide
SMILESCC[C@H](C(=O)Nc1ccc(N2CCOCC2)c2nonc12)c1ccccc1
InChIInChI=1S/C20H22N4O3/c1-2-15(14-6-4-3-5-7-14)20(25)21-16-8-9-17(19-18(16)22-27-23-19)24-10-12-26-13-11-24/h3-9,15H,2,10-13H2,1H3,(H,21,25)/t15-/m0/s1
InChIKeyACIRYWHZPBPIGN-HNNXBMFYSA-N
XLogP3.19
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)pentanamide
CID 4088765
2-methyl-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)benzamide
CID 17173694
N-(6-morpholin-4-yl-3-pyridinyl)-2-phenylbutanamide
CID 42940174
1-(4-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)urea
CID 2954287
N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)cyclopentanecarboxamide
CID 752810
4-methoxy-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)benzamide
CID 17174256
(1S,2R,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51706351
(1R,2S,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124722411
(2S)-N-[4-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-2-phenylbutanamide
CID 7593356
2-ethyl-N-(2-morpholin-4-ylphenyl)butanamide
CID 110756603
(2S,3R)-N-(2,4-dimorpholin-4-ylphenyl)-3-methyl-2-phenylpentanamide
CID 41307253
(2R,3R)-N-(2,4-dimorpholin-4-ylphenyl)-3-methyl-2-phenylpentanamide
CID 41307264

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-2-phenylbutanamide?
The IUPAC name of (2S)-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-2-phenylbutanamide (CID 27519968) is (2S)-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-2-phenylbutanamide.
What is the SMILES notation for (2S)-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-2-phenylbutanamide?
The canonical SMILES for (2S)-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-2-phenylbutanamide is CC[C@H](C(=O)Nc1ccc(N2CCOCC2)c2nonc12)c1ccccc1.
What is the InChIKey of (2S)-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-2-phenylbutanamide?
The InChIKey is ACIRYWHZPBPIGN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-2-15(14-6-4-3-5-7-14)20(25)21-16-8-9-17(19-18(16)22-27-23-19)24-10-12-26-13-11-24/h3-9,15H,2,10-13H2,1H3,(H,21,25)/t15-/m0/s1.
What are the key properties of (2S)-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-2-phenylbutanamide?
(2S)-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-2-phenylbutanamide has a molecular weight of 366.42 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-2-phenylbutanamide is sourced from PubChem (CID 27519968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).