6-[(5-hydroxy-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]hexylcarbamic acid

C20H26N3O4S+ — CID 69306045

IUPAC6-[(5-hydroxy-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]hexylcarbamic acid
SMILESCCCc1nc2c[n+](O)c3cc(OCCCCCCNC(=O)O)ccc3c2s1
InChIInChI=1S/C20H25N3O4S/c1-2-7-18-22-16-13-23(26)17-12-14(8-9-15(17)19(16)28-18)27-11-6-4-3-5-10-21-20(24)25/h8-9,12-13,21H,2-7,10-11H2,1H3,(H-,24,25,26)/p+1
InChIKeyWOIDSKATRHXUGG-UHFFFAOYSA-O
MW404.51 g/mol
LogP4.13
Rot. Bonds10

About 6-[(5-hydroxy-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]hexylcarbamic acid

6-[(5-hydroxy-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]hexylcarbamic acid (PubChem CID 69306045) has the molecular formula C20H26N3O4S+ and a molecular weight of 404.51 g/mol. Its IUPAC name is 6-[(5-hydroxy-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]hexylcarbamic acid.

Molecular Properties

Compound Name6-[(5-hydroxy-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]hexylcarbamic acid
PubChem CID69306045
Molecular FormulaC20H26N3O4S+
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name6-[(5-hydroxy-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]hexylcarbamic acid
SMILESCCCc1nc2c[n+](O)c3cc(OCCCCCCNC(=O)O)ccc3c2s1
InChIInChI=1S/C20H25N3O4S/c1-2-7-18-22-16-13-23(26)17-12-14(8-9-15(17)19(16)28-18)27-11-6-4-3-5-10-21-20(24)25/h8-9,12-13,21H,2-7,10-11H2,1H3,(H-,24,25,26)/p+1
InChIKeyWOIDSKATRHXUGG-UHFFFAOYSA-O
XLogP4.13
TPSA95.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.13
H-Bond Donors ≤ 53
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

2-[2-[(4-amino-2-propyl-[1,3]thiazolo[4,5-c]quinolin-7-yl)oxy]ethoxy]ethylcarbamic acid
CID 69306674
2-ethyl-5-oxido-7-phenylmethoxy-[1,3]thiazolo[4,5-c]quinolin-5-ium
CID 67393090
N-[3-(4-chlorophenoxy)propyl]-N,4-dimethyl-2-propyl-1,3-thiazole-5-carboxamide
CID 55898225
5-[(2-propyl-3H-benzimidazol-5-yl)oxy]pentanoic acid
CID 84816306
3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39107285
N-(5-naphthalen-2-yloxypentyl)acetamide
CID 175828319
2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154135
tert-butyl N-[5-[(2-chloro-1,3-benzothiazol-6-yl)oxy]pentyl]carbamate
CID 171844114
3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
N-(6-dodecoxy-1H-benzimidazol-2-yl)benzamide
CID 57099013
2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 94760737
5-hexoxy-2-methylbenzoic acid;hydrochloride
CID 129135578

Frequently Asked Questions

What is the IUPAC name of 6-[(5-hydroxy-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]hexylcarbamic acid?
The IUPAC name of 6-[(5-hydroxy-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]hexylcarbamic acid (CID 69306045) is 6-[(5-hydroxy-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]hexylcarbamic acid.
What is the SMILES notation for 6-[(5-hydroxy-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]hexylcarbamic acid?
The canonical SMILES for 6-[(5-hydroxy-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]hexylcarbamic acid is CCCc1nc2c[n+](O)c3cc(OCCCCCCNC(=O)O)ccc3c2s1.
What is the InChIKey of 6-[(5-hydroxy-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]hexylcarbamic acid?
The InChIKey is WOIDSKATRHXUGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O4S/c1-2-7-18-22-16-13-23(26)17-12-14(8-9-15(17)19(16)28-18)27-11-6-4-3-5-10-21-20(24)25/h8-9,12-13,21H,2-7,10-11H2,1H3,(H-,24,25,26)/p+1.
What are the key properties of 6-[(5-hydroxy-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]hexylcarbamic acid?
6-[(5-hydroxy-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]hexylcarbamic acid has a molecular weight of 404.51 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-hydroxy-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]hexylcarbamic acid is sourced from PubChem (CID 69306045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).