tert-butyl 4-[(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)carbamoyl]piperidine-1-carboxylate

C22H25FN3O4S+ — CID 156743698

IUPACtert-butyl 4-[(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NC2Sc3c(ccc4cc(F)ccc34)[N+]2=O)CC1
InChIInChI=1S/C22H24FN3O4S/c1-22(2,3)30-21(28)25-10-8-13(9-11-25)19(27)24-20-26(29)17-7-4-14-12-15(23)5-6-16(14)18(17)31-20/h4-7,12-13,20H,8-11H2,1-3H3/p+1
InChIKeyJVOWBUSUSWOCMS-UHFFFAOYSA-O
MW446.52 g/mol
LogP4.54
Rot. Bonds2

About tert-butyl 4-[(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)carbamoyl]piperidine-1-carboxylate (PubChem CID 156743698) has the molecular formula C22H25FN3O4S+ and a molecular weight of 446.52 g/mol. Its IUPAC name is tert-butyl 4-[(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)carbamoyl]piperidine-1-carboxylate
PubChem CID156743698
Molecular FormulaC22H25FN3O4S+
Molecular Weight446.52 g/mol
Exact Mass446.15
IUPAC Nametert-butyl 4-[(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NC2Sc3c(ccc4cc(F)ccc34)[N+]2=O)CC1
InChIInChI=1S/C22H24FN3O4S/c1-22(2,3)30-21(28)25-10-8-13(9-11-25)19(27)24-20-26(29)17-7-4-14-12-15(23)5-6-16(14)18(17)31-20/h4-7,12-13,20H,8-11H2,1-3H3/p+1
InChIKeyJVOWBUSUSWOCMS-UHFFFAOYSA-O
XLogP4.54
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate
CID 51247475
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
tert-butyl 4-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 17421893
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 46657166
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxylate
CID 22714417
tert-butyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]piperidine-1-carboxylate
CID 9193212
tert-butyl 4-[(3-fluoro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 146484876
tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate
CID 169122818
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)carbamoyl]piperidine-1-carboxylate (CID 156743698) is tert-butyl 4-[(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NC2Sc3c(ccc4cc(F)ccc34)[N+]2=O)CC1.
What is the InChIKey of tert-butyl 4-[(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is JVOWBUSUSWOCMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24FN3O4S/c1-22(2,3)30-21(28)25-10-8-13(9-11-25)19(27)24-20-26(29)17-7-4-14-12-15(23)5-6-16(14)18(17)31-20/h4-7,12-13,20H,8-11H2,1-3H3/p+1.
What are the key properties of tert-butyl 4-[(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 446.52 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 156743698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).