4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one

C22H18N5O4S+ — CID 10917306

IUPAC4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2-c2csc(NCc3ccc4cccnc4c3O)n2)cc1
InChIInChI=1S/C22H17N5O4S/c1-30-16-8-6-15(7-9-16)27-19(21(29)31-26-27)17-12-32-22(25-17)24-11-14-5-4-13-3-2-10-23-18(13)20(14)28/h2-10,12H,11H2,1H3,(H2-,24,25,26,28,29)/p+1
InChIKeyDRNCAZWVQBNJBJ-UHFFFAOYSA-O
MW448.48 g/mol
LogP3.24
Rot. Bonds6

About 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one

4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 10917306) has the molecular formula C22H18N5O4S+ and a molecular weight of 448.48 g/mol. Its IUPAC name is 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
PubChem CID10917306
Molecular FormulaC22H18N5O4S+
Molecular Weight448.48 g/mol
Exact Mass448.11
IUPAC Name4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2-c2csc(NCc3ccc4cccnc4c3O)n2)cc1
InChIInChI=1S/C22H17N5O4S/c1-30-16-8-6-15(7-9-16)27-19(21(29)31-26-27)17-12-32-22(25-17)24-11-14-5-4-13-3-2-10-23-18(13)20(14)28/h2-10,12H,11H2,1H3,(H2-,24,25,26,28,29)/p+1
InChIKeyDRNCAZWVQBNJBJ-UHFFFAOYSA-O
XLogP3.24
TPSA117.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methylphenyl)-2H-oxadiazol-3-ium-5-one
CID 10972067
4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 10906423
3-(2,5-dimethylphenyl)-4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate
CID 11091547
5-methoxy-2-[(quinolin-8-ylamino)methyl]phenol
CID 61268574
7-[[2-(dimethylamino)ethylamino]methyl]quinolin-8-ol
CID 51353009
7-propylquinolin-8-ol
CID 11604513
5-bromo-7-[[(4-methoxyphenyl)methylamino]methyl]quinolin-8-ol
CID 131987078
N-[(R)-(8-hydroxyquinolin-7-yl)-(4-methoxyphenyl)methyl]-2-phenylacetamide
CID 2225663
methyl 2-(quinolin-8-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 81435793
4-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-1,3-thiazol-2-amine
CID 79399734
N-[(S)-(8-hydroxyquinolin-7-yl)-(4-methoxyphenyl)methyl]benzamide
CID 1369908
2-[2-[(4-methoxyphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 9148773

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (CID 10917306) is 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is COc1ccc(-[n+]2[nH]oc(=O)c2-c2csc(NCc3ccc4cccnc4c3O)n2)cc1.
What is the InChIKey of 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is DRNCAZWVQBNJBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17N5O4S/c1-30-16-8-6-15(7-9-16)27-19(21(29)31-26-27)17-12-32-22(25-17)24-11-14-5-4-13-3-2-10-23-18(13)20(14)28/h2-10,12H,11H2,1H3,(H2-,24,25,26,28,29)/p+1.
What are the key properties of 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 448.48 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 10917306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).