tert-butyl 4-[(5-oxido-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]piperidine-1-carboxylate

C23H29N3O4S — CID 69306076

IUPACtert-butyl 4-[(5-oxido-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]piperidine-1-carboxylate
SMILESCCCc1nc2c[n+]([O-])c3cc(OC4CCN(C(=O)OC(C)(C)C)CC4)ccc3c2s1
InChIInChI=1S/C23H29N3O4S/c1-5-6-20-24-18-14-26(28)19-13-16(7-8-17(19)21(18)31-20)29-15-9-11-25(12-10-15)22(27)30-23(2,3)4/h7-8,13-15H,5-6,9-12H2,1-4H3
InChIKeyUIHWGRMJNUBMSK-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.81
Rot. Bonds4

About tert-butyl 4-[(5-oxido-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]piperidine-1-carboxylate

tert-butyl 4-[(5-oxido-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]piperidine-1-carboxylate (PubChem CID 69306076) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is tert-butyl 4-[(5-oxido-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-oxido-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]piperidine-1-carboxylate
PubChem CID69306076
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Nametert-butyl 4-[(5-oxido-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]piperidine-1-carboxylate
SMILESCCCc1nc2c[n+]([O-])c3cc(OC4CCN(C(=O)OC(C)(C)C)CC4)ccc3c2s1
InChIInChI=1S/C23H29N3O4S/c1-5-6-20-24-18-14-26(28)19-13-16(7-8-17(19)21(18)31-20)29-15-9-11-25(12-10-15)22(27)30-23(2,3)4/h7-8,13-15H,5-6,9-12H2,1-4H3
InChIKeyUIHWGRMJNUBMSK-UHFFFAOYSA-N
XLogP4.81
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(5-oxido-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-ethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzimidazole-1-carboxylate
CID 22100861
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-[3-(2-hydroxyethyl)phenoxy]piperidine-1-carboxylate
CID 129294526
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 119087105
tert-butyl 3-(4-sulfamoylphenoxy)pyrrolidine-1-carboxylate
CID 167488707
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
CID 11212544
2-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 18914169
2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 10545874
tert-butyl 4-[3-[3-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-propylimidazol-1-yl]propyl]phenoxy]piperidine-1-carboxylate
CID 138620420

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-oxido-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-oxido-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]piperidine-1-carboxylate (CID 69306076) is tert-butyl 4-[(5-oxido-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-oxido-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-oxido-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]piperidine-1-carboxylate is CCCc1nc2c[n+]([O-])c3cc(OC4CCN(C(=O)OC(C)(C)C)CC4)ccc3c2s1.
What is the InChIKey of tert-butyl 4-[(5-oxido-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]piperidine-1-carboxylate?
The InChIKey is UIHWGRMJNUBMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-5-6-20-24-18-14-26(28)19-13-16(7-8-17(19)21(18)31-20)29-15-9-11-25(12-10-15)22(27)30-23(2,3)4/h7-8,13-15H,5-6,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[(5-oxido-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]piperidine-1-carboxylate?
tert-butyl 4-[(5-oxido-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]piperidine-1-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-oxido-2-propyl-[1,3]thiazolo[4,5-c]quinolin-5-ium-7-yl)oxy]piperidine-1-carboxylate is sourced from PubChem (CID 69306076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).