tert-butyl N-[1-[2-amino-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]carbamate

C18H25N5O4 — CID 164529916

IUPACtert-butyl N-[1-[2-amino-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(-c3noc(=O)[nH]3)ccc2N)CC1
InChIInChI=1S/C18H25N5O4/c1-18(2,3)26-16(24)20-12-6-8-23(9-7-12)14-10-11(4-5-13(14)19)15-21-17(25)27-22-15/h4-5,10,12H,6-9,19H2,1-3H3,(H,20,24)(H,21,22,25)
InChIKeyYLJKFVJRGAQULJ-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.11
Rot. Bonds3

About tert-butyl N-[1-[2-amino-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-amino-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]carbamate (PubChem CID 164529916) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is tert-butyl N-[1-[2-amino-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-amino-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]carbamate
PubChem CID164529916
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Nametert-butyl N-[1-[2-amino-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(-c3noc(=O)[nH]3)ccc2N)CC1
InChIInChI=1S/C18H25N5O4/c1-18(2,3)26-16(24)20-12-6-8-23(9-7-12)14-10-11(4-5-13(14)19)15-21-17(25)27-22-15/h4-5,10,12H,6-9,19H2,1-3H3,(H,20,24)(H,21,22,25)
InChIKeyYLJKFVJRGAQULJ-UHFFFAOYSA-N
XLogP2.11
TPSA126.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate
CID 59332173
tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate;ethane
CID 143755854
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 91811778
tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-4-yl]carbamate
CID 51119765
tert-butyl N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 135630848
tert-butyl N-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]carbamate
CID 171491758
tert-butyl N-[1-[2-(aminomethyl)phenyl]piperidin-4-yl]carbamate
CID 67417632
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[(3S)-1-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]carbamate
CID 164530095
tert-butyl N-[1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 18667607

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-amino-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-amino-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]carbamate (CID 164529916) is tert-butyl N-[1-[2-amino-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-amino-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-amino-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cc(-c3noc(=O)[nH]3)ccc2N)CC1.
What is the InChIKey of tert-butyl N-[1-[2-amino-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]carbamate?
The InChIKey is YLJKFVJRGAQULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-18(2,3)26-16(24)20-12-6-8-23(9-7-12)14-10-11(4-5-13(14)19)15-21-17(25)27-22-15/h4-5,10,12H,6-9,19H2,1-3H3,(H,20,24)(H,21,22,25).
What are the key properties of tert-butyl N-[1-[2-amino-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-amino-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]carbamate has a molecular weight of 375.43 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-amino-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 164529916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).