[2-amino-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)anilino]-3-oxopropyl] dihydrogen phosphate

C16H21N4O6P — CID 143728097

IUPAC[2-amino-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)anilino]-3-oxopropyl] dihydrogen phosphate
SMILESNC(COP(=O)(O)O)C(=O)Nc1ccc(-c2noc(C3CCCC3)n2)cc1
InChIInChI=1S/C16H21N4O6P/c17-13(9-25-27(22,23)24)15(21)18-12-7-5-10(6-8-12)14-19-16(26-20-14)11-3-1-2-4-11/h5-8,11,13H,1-4,9,17H2,(H,18,21)(H2,22,23,24)
InChIKeyXQKZTGZLLQEJEO-UHFFFAOYSA-N
MW396.34 g/mol
LogP1.77
Rot. Bonds7

About [2-amino-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)anilino]-3-oxopropyl] dihydrogen phosphate

[2-amino-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)anilino]-3-oxopropyl] dihydrogen phosphate (PubChem CID 143728097) has the molecular formula C16H21N4O6P and a molecular weight of 396.34 g/mol. Its IUPAC name is [2-amino-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)anilino]-3-oxopropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)anilino]-3-oxopropyl] dihydrogen phosphate
PubChem CID143728097
Molecular FormulaC16H21N4O6P
Molecular Weight396.34 g/mol
Exact Mass396.12
IUPAC Name[2-amino-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)anilino]-3-oxopropyl] dihydrogen phosphate
SMILESNC(COP(=O)(O)O)C(=O)Nc1ccc(-c2noc(C3CCCC3)n2)cc1
InChIInChI=1S/C16H21N4O6P/c17-13(9-25-27(22,23)24)15(21)18-12-7-5-10(6-8-12)14-19-16(26-20-14)11-3-1-2-4-11/h5-8,11,13H,1-4,9,17H2,(H,18,21)(H2,22,23,24)
InChIKeyXQKZTGZLLQEJEO-UHFFFAOYSA-N
XLogP1.77
TPSA160.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 46321383
4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 61339415
4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-N-(3-fluorophenyl)benzamide
CID 50767516
1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 50778293
N-[2-[4-[3-(4-acetamidophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 53130355
(3R)-N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 1456358
N-[4-[2-[4-[3-(4-acetamidophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 53130348
N-[2-(cyclooctylamino)-2-oxoethyl]-4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)benzamide
CID 46323993
2-[[3-[[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid
CID 170082956
ethyl 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoate
CID 53429627
methyl 4-[[4-[4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 50780223
N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)benzamide
CID 50780643

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)anilino]-3-oxopropyl] dihydrogen phosphate?
The IUPAC name of [2-amino-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)anilino]-3-oxopropyl] dihydrogen phosphate (CID 143728097) is [2-amino-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)anilino]-3-oxopropyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)anilino]-3-oxopropyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)anilino]-3-oxopropyl] dihydrogen phosphate is NC(COP(=O)(O)O)C(=O)Nc1ccc(-c2noc(C3CCCC3)n2)cc1.
What is the InChIKey of [2-amino-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)anilino]-3-oxopropyl] dihydrogen phosphate?
The InChIKey is XQKZTGZLLQEJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N4O6P/c17-13(9-25-27(22,23)24)15(21)18-12-7-5-10(6-8-12)14-19-16(26-20-14)11-3-1-2-4-11/h5-8,11,13H,1-4,9,17H2,(H,18,21)(H2,22,23,24).
What are the key properties of [2-amino-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)anilino]-3-oxopropyl] dihydrogen phosphate?
[2-amino-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)anilino]-3-oxopropyl] dihydrogen phosphate has a molecular weight of 396.34 g/mol, XLogP of 1.77, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)anilino]-3-oxopropyl] dihydrogen phosphate is sourced from PubChem (CID 143728097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).