N-[3-[4-(1-hydroxyethyl)-1,2-dihydrotriazol-2-ium-3-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide

C18H22N5O3+ — CID 163640174

IUPACN-[3-[4-(1-hydroxyethyl)-1,2-dihydrotriazol-2-ium-3-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESCC(O)C1=CN[NH2+]N1C1CC(NC(=O)c2cc(-c3ccccc3)on2)C1
InChIInChI=1S/C18H21N5O3/c1-11(24)16-10-19-22-23(16)14-7-13(8-14)20-18(25)15-9-17(26-21-15)12-5-3-2-4-6-12/h2-6,9-11,13-14,19,22,24H,7-8H2,1H3,(H,20,25)/p+1
InChIKeyIDOMPNGYQBWHHO-UHFFFAOYSA-O
MW356.41 g/mol
LogP0.12
Rot. Bonds5

About N-[3-[4-(1-hydroxyethyl)-1,2-dihydrotriazol-2-ium-3-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide

N-[3-[4-(1-hydroxyethyl)-1,2-dihydrotriazol-2-ium-3-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 163640174) has the molecular formula C18H22N5O3+ and a molecular weight of 356.41 g/mol. Its IUPAC name is N-[3-[4-(1-hydroxyethyl)-1,2-dihydrotriazol-2-ium-3-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(1-hydroxyethyl)-1,2-dihydrotriazol-2-ium-3-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide
PubChem CID163640174
Molecular FormulaC18H22N5O3+
Molecular Weight356.41 g/mol
Exact Mass356.17
IUPAC NameN-[3-[4-(1-hydroxyethyl)-1,2-dihydrotriazol-2-ium-3-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESCC(O)C1=CN[NH2+]N1C1CC(NC(=O)c2cc(-c3ccccc3)on2)C1
InChIInChI=1S/C18H21N5O3/c1-11(24)16-10-19-22-23(16)14-7-13(8-14)20-18(25)15-9-17(26-21-15)12-5-3-2-4-6-12/h2-6,9-11,13-14,19,22,24H,7-8H2,1H3,(H,20,25)/p+1
InChIKeyIDOMPNGYQBWHHO-UHFFFAOYSA-O
XLogP0.12
TPSA107.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-[(1S)-1-hydroxyethyl]pyrazol-1-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 118608880
N-[3-[3-[(1R)-1-hydroxyethyl]pyrazol-1-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 118615540
N-[3-[5-[(1S)-1-hydroxyethyl]triazol-1-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 118608781
N-(3-aminocyclobutyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 145123844
N-(1-carbamoylazetidin-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 146022950
N-[3-(4-methyltriazol-2-yl)cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 130327562
N-[3-(benzimidazol-1-yl)cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 118608760
N-[3-(3-oxomorpholin-4-yl)cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 118615452
N-[3-(difluoromethoxy)cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 171470028
5-phenyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
CID 5253507
N-[3-(2-aminoethyl)cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 130333086
N-[3-[5-(1,1-dihydroxythietan-3-yl)-1,3,4-oxadiazol-2-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 118608795

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1-hydroxyethyl)-1,2-dihydrotriazol-2-ium-3-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-[4-(1-hydroxyethyl)-1,2-dihydrotriazol-2-ium-3-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide (CID 163640174) is N-[3-[4-(1-hydroxyethyl)-1,2-dihydrotriazol-2-ium-3-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-[4-(1-hydroxyethyl)-1,2-dihydrotriazol-2-ium-3-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-[4-(1-hydroxyethyl)-1,2-dihydrotriazol-2-ium-3-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide is CC(O)C1=CN[NH2+]N1C1CC(NC(=O)c2cc(-c3ccccc3)on2)C1.
What is the InChIKey of N-[3-[4-(1-hydroxyethyl)-1,2-dihydrotriazol-2-ium-3-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The InChIKey is IDOMPNGYQBWHHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N5O3/c1-11(24)16-10-19-22-23(16)14-7-13(8-14)20-18(25)15-9-17(26-21-15)12-5-3-2-4-6-12/h2-6,9-11,13-14,19,22,24H,7-8H2,1H3,(H,20,25)/p+1.
What are the key properties of N-[3-[4-(1-hydroxyethyl)-1,2-dihydrotriazol-2-ium-3-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide?
N-[3-[4-(1-hydroxyethyl)-1,2-dihydrotriazol-2-ium-3-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 356.41 g/mol, XLogP of 0.12, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1-hydroxyethyl)-1,2-dihydrotriazol-2-ium-3-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 163640174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).