4-(1-hydroxypyridin-1-ium-3-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine

C22H28N3O2S+ — CID 143328585

IUPAC4-(1-hydroxypyridin-1-ium-3-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3ccc[n+](O)c3)cs2)cc1
InChIInChI=1S/C22H28N3O2S/c1-2-3-4-5-6-7-15-27-20-12-10-19(11-13-20)23-22-24-21(17-28-22)18-9-8-14-25(26)16-18/h8-14,16-17,26H,2-7,15H2,1H3,(H,23,24)/q+1
InChIKeyJHXWSVQVHAGMAM-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.82
Rot. Bonds11

About 4-(1-hydroxypyridin-1-ium-3-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine

4-(1-hydroxypyridin-1-ium-3-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine (PubChem CID 143328585) has the molecular formula C22H28N3O2S+ and a molecular weight of 398.55 g/mol. Its IUPAC name is 4-(1-hydroxypyridin-1-ium-3-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(1-hydroxypyridin-1-ium-3-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine
PubChem CID143328585
Molecular FormulaC22H28N3O2S+
Molecular Weight398.55 g/mol
Exact Mass398.19
IUPAC Name4-(1-hydroxypyridin-1-ium-3-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3ccc[n+](O)c3)cs2)cc1
InChIInChI=1S/C22H28N3O2S/c1-2-3-4-5-6-7-15-27-20-12-10-19(11-13-20)23-22-24-21(17-28-22)18-9-8-14-25(26)16-18/h8-14,16-17,26H,2-7,15H2,1H3,(H,23,24)/q+1
InChIKeyJHXWSVQVHAGMAM-UHFFFAOYSA-N
XLogP5.82
TPSA58.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 143328657
3-[2-(4-heptoxyanilino)-1,3-thiazol-4-yl]phenol
CID 58791613
N-[(Z)-(4-hexoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 42337314
4-pentoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4114659
2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid
CID 82030619
N-[(Z)-(4-pentoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 42336780
N-(6-octoxy-3-pyridinyl)-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791543
4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine
CID 87431290
3-(4-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4138208
4-decoxy-N-(4-decoxyphenyl)aniline
CID 19796048
4-(4-aminophenyl)-N-(4-ethoxyphenyl)-1,3-thiazol-2-amine
CID 13155729
N-[4-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]phenyl]propanamide
CID 3891823

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxypyridin-1-ium-3-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(1-hydroxypyridin-1-ium-3-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine (CID 143328585) is 4-(1-hydroxypyridin-1-ium-3-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(1-hydroxypyridin-1-ium-3-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(1-hydroxypyridin-1-ium-3-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine is CCCCCCCCOc1ccc(Nc2nc(-c3ccc[n+](O)c3)cs2)cc1.
What is the InChIKey of 4-(1-hydroxypyridin-1-ium-3-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine?
The InChIKey is JHXWSVQVHAGMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N3O2S/c1-2-3-4-5-6-7-15-27-20-12-10-19(11-13-20)23-22-24-21(17-28-22)18-9-8-14-25(26)16-18/h8-14,16-17,26H,2-7,15H2,1H3,(H,23,24)/q+1.
What are the key properties of 4-(1-hydroxypyridin-1-ium-3-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine?
4-(1-hydroxypyridin-1-ium-3-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 398.55 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxypyridin-1-ium-3-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 143328585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).