N-[3-[[4-[5-(4-hydroxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]phenyl]methanethioamide

C22H18N3O2S+ — CID 137079156

IUPACN-[3-[[4-[5-(4-hydroxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]phenyl]methanethioamide
SMILESOc1ccc(-c2cnc(-c3cc[n+](Cc4cccc(NC=S)c4)cc3)o2)cc1
InChIInChI=1S/C22H17N3O2S/c26-20-6-4-17(5-7-20)21-13-23-22(27-21)18-8-10-25(11-9-18)14-16-2-1-3-19(12-16)24-15-28/h1-13,15H,14H2,(H,24,28)/p+1
InChIKeySGWRILVBHPSILF-UHFFFAOYSA-O
MW388.47 g/mol
LogP4.42
Rot. Bonds6

About N-[3-[[4-[5-(4-hydroxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]phenyl]methanethioamide

N-[3-[[4-[5-(4-hydroxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]phenyl]methanethioamide (PubChem CID 137079156) has the molecular formula C22H18N3O2S+ and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[3-[[4-[5-(4-hydroxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]phenyl]methanethioamide.

Molecular Properties

Compound NameN-[3-[[4-[5-(4-hydroxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]phenyl]methanethioamide
PubChem CID137079156
Molecular FormulaC22H18N3O2S+
Molecular Weight388.47 g/mol
Exact Mass388.11
IUPAC NameN-[3-[[4-[5-(4-hydroxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]phenyl]methanethioamide
SMILESOc1ccc(-c2cnc(-c3cc[n+](Cc4cccc(NC=S)c4)cc3)o2)cc1
InChIInChI=1S/C22H17N3O2S/c26-20-6-4-17(5-7-20)21-13-23-22(27-21)18-8-10-25(11-9-18)14-16-2-1-3-19(12-16)24-15-28/h1-13,15H,14H2,(H,24,28)/p+1
InChIKeySGWRILVBHPSILF-UHFFFAOYSA-O
XLogP4.42
TPSA62.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(R)-2-(2-(4-(oxazol-5-yl)phenoxy)ethylamino)-1-(pyridin-3-yl)ethanol
CID 9858464
(R)-2-(2-(4-(oxazol-2-yl)phenoxy)ethylamino)-1-(pyridin-3-yl)ethanol
CID 10193354
6-[[6-[5-[4-(3-Methylbut-2-enoxy)phenyl]-1,3-oxazol-2-yl]-3-pyridinyl]methylamino]hexan-1-ol
CID 137632512
2-methyl-N-[[6-[5-[4-(3-methylbut-2-enoxy)phenyl]-1,3-oxazol-2-yl]-3-pyridinyl]methyl]propan-1-amine
CID 137634648
4-(2-(3-Pyridinyl)-5-oxazolyl)phenol
CID 442858
1-(2-Isothiocyanatoethyl)-4-(5-(4-methoxyphenyl)-2-oxazolyl)pyridinium bromide
CID 10454686
3-Fluoro-4-(5-piperidin-4-yl-1,3-oxazol-2-yl)phenol
CID 137650818
4-(5-Piperidin-4-yl-1,3-oxazol-2-yl)phenol
CID 137659969
5-(4-Methoxyphenyl)-2-(pyridin-4-yl)oxazole
CID 619839
2-({[2-(4-Methoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methyl}sulfanyl)-N-[(pyridin-3-YL)methyl]acetamide
CID 20860026
N-(4-Isothiocyanatobenzyl)-4-[5-(4-methoxyphenyl)-2-oxazolyl]pyridinium bromide
CID 10005362
1-(3-Isothiocyanatobenzyl)-4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-oxazolyl]pyridinium bromide
CID 10481302

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[5-(4-hydroxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]phenyl]methanethioamide?
The IUPAC name of N-[3-[[4-[5-(4-hydroxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]phenyl]methanethioamide (CID 137079156) is N-[3-[[4-[5-(4-hydroxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]phenyl]methanethioamide.
What is the SMILES notation for N-[3-[[4-[5-(4-hydroxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]phenyl]methanethioamide?
The canonical SMILES for N-[3-[[4-[5-(4-hydroxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]phenyl]methanethioamide is Oc1ccc(-c2cnc(-c3cc[n+](Cc4cccc(NC=S)c4)cc3)o2)cc1.
What is the InChIKey of N-[3-[[4-[5-(4-hydroxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]phenyl]methanethioamide?
The InChIKey is SGWRILVBHPSILF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17N3O2S/c26-20-6-4-17(5-7-20)21-13-23-22(27-21)18-8-10-25(11-9-18)14-16-2-1-3-19(12-16)24-15-28/h1-13,15H,14H2,(H,24,28)/p+1.
What are the key properties of N-[3-[[4-[5-(4-hydroxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]phenyl]methanethioamide?
N-[3-[[4-[5-(4-hydroxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]phenyl]methanethioamide has a molecular weight of 388.47 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[5-(4-hydroxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]phenyl]methanethioamide is sourced from PubChem (CID 137079156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).