[4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl]-hydroxy-methyl-sulfanylazanium

C16H21N4O3S+ — CID 166483236

IUPAC[4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl]-hydroxy-methyl-sulfanylazanium
SMILESC[N+](O)(S)c1ccc(C(=O)N2CCC(c3cc(N)on3)CC2)cc1
InChIInChI=1S/C16H21N4O3S/c1-20(22,24)13-4-2-12(3-5-13)16(21)19-8-6-11(7-9-19)14-10-15(17)23-18-14/h2-5,10-11,22,24H,6-9,17H2,1H3/q+1
InChIKeyGSGJJSCFTSGQBW-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.45
Rot. Bonds3

About [4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl]-hydroxy-methyl-sulfanylazanium

[4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl]-hydroxy-methyl-sulfanylazanium (PubChem CID 166483236) has the molecular formula C16H21N4O3S+ and a molecular weight of 349.44 g/mol. Its IUPAC name is [4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl]-hydroxy-methyl-sulfanylazanium.

Molecular Properties

Compound Name[4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl]-hydroxy-methyl-sulfanylazanium
PubChem CID166483236
Molecular FormulaC16H21N4O3S+
Molecular Weight349.44 g/mol
Exact Mass349.13
IUPAC Name[4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl]-hydroxy-methyl-sulfanylazanium
SMILESC[N+](O)(S)c1ccc(C(=O)N2CCC(c3cc(N)on3)CC2)cc1
InChIInChI=1S/C16H21N4O3S/c1-20(22,24)13-4-2-12(3-5-13)16(21)19-8-6-11(7-9-19)14-10-15(17)23-18-14/h2-5,10-11,22,24H,6-9,17H2,1H3/q+1
InChIKeyGSGJJSCFTSGQBW-UHFFFAOYSA-N
XLogP2.45
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-(4-cyclohexylphenyl)methanone
CID 166483062
4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-chlorobenzonitrile
CID 166483342
[3-(5-amino-1,2-oxazol-3-yl)pyrrolidin-1-yl]-[3-phosphanyl-4-(trifluoromethyl)phenyl]methanone
CID 166483329
1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-2-phenoxyethanone
CID 53146553
4-(5-amino-1,2-oxazol-3-yl)-N-[(4-methoxyphenyl)methyl]piperidine-1-carboxamide
CID 53146638
1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 171136536
(E)-1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one
CID 53146531
N-cyclopentyl-6-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
CID 92621735
1-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 60525395
3-[1-(4-chlorobenzoyl)piperidin-4-yl]-6-cyclopropyl-N-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 134801159
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
4-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]benzenesulfonamide
CID 77087134

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl]-hydroxy-methyl-sulfanylazanium?
The IUPAC name of [4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl]-hydroxy-methyl-sulfanylazanium (CID 166483236) is [4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl]-hydroxy-methyl-sulfanylazanium.
What is the SMILES notation for [4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl]-hydroxy-methyl-sulfanylazanium?
The canonical SMILES for [4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl]-hydroxy-methyl-sulfanylazanium is C[N+](O)(S)c1ccc(C(=O)N2CCC(c3cc(N)on3)CC2)cc1.
What is the InChIKey of [4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl]-hydroxy-methyl-sulfanylazanium?
The InChIKey is GSGJJSCFTSGQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N4O3S/c1-20(22,24)13-4-2-12(3-5-13)16(21)19-8-6-11(7-9-19)14-10-15(17)23-18-14/h2-5,10-11,22,24H,6-9,17H2,1H3/q+1.
What are the key properties of [4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl]-hydroxy-methyl-sulfanylazanium?
[4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl]-hydroxy-methyl-sulfanylazanium has a molecular weight of 349.44 g/mol, XLogP of 2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl]-hydroxy-methyl-sulfanylazanium is sourced from PubChem (CID 166483236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).