4-nitro-5-[(3S)-piperidin-3-yl]oxy-1,3-benzothiazole

C12H13N3O3S — CID 66245627

IUPAC4-nitro-5-[(3S)-piperidin-3-yl]oxy-1,3-benzothiazole
SMILESO=[N+]([O-])c1c(O[C@H]2CCCNC2)ccc2scnc12
InChIInChI=1S/C12H13N3O3S/c16-15(17)12-9(18-8-2-1-5-13-6-8)3-4-10-11(12)14-7-19-10/h3-4,7-8,13H,1-2,5-6H2/t8-/m0/s1
InChIKeyLPGUTHRZBBVJAB-QMMMGPOBSA-N
MW279.32 g/mol
LogP2.34
Rot. Bonds3

About 4-nitro-5-[(3S)-piperidin-3-yl]oxy-1,3-benzothiazole

4-nitro-5-[(3S)-piperidin-3-yl]oxy-1,3-benzothiazole (PubChem CID 66245627) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 4-nitro-5-[(3S)-piperidin-3-yl]oxy-1,3-benzothiazole.

Molecular Properties

Compound Name4-nitro-5-[(3S)-piperidin-3-yl]oxy-1,3-benzothiazole
PubChem CID66245627
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name4-nitro-5-[(3S)-piperidin-3-yl]oxy-1,3-benzothiazole
SMILESO=[N+]([O-])c1c(O[C@H]2CCCNC2)ccc2scnc12
InChIInChI=1S/C12H13N3O3S/c16-15(17)12-9(18-8-2-1-5-13-6-8)3-4-10-11(12)14-7-19-10/h3-4,7-8,13H,1-2,5-6H2/t8-/m0/s1
InChIKeyLPGUTHRZBBVJAB-QMMMGPOBSA-N
XLogP2.34
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-6-[(3S)-piperidin-3-yl]oxyquinoline
CID 66247196
(3S)-3-(3-chloro-2-nitrophenoxy)piperidine
CID 104839566
N-methyl-4-nitro-N-(piperidin-3-ylmethyl)-1,3-benzothiazol-5-amine
CID 106642823
3-(2-iodo-4-nitrophenoxy)piperidine
CID 66093717
5-nitro-2-[(3S)-piperidin-3-yl]oxy-1,3-thiazole
CID 102771875
4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine
CID 62542535
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine
CID 106618625
5-nitro-4-[(3S)-piperidin-3-yl]oxy-2-(trifluoromethyl)pyridine
CID 106750141
N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzothiazol-5-amine
CID 66181987
3-bromo-5-nitro-2-[(3S)-piperidin-3-yl]oxypyridine
CID 79523632
(3S)-3-(5-chloro-2-methyl-4-nitrophenoxy)piperidine
CID 115556289
5-nitro-6-[(3S)-piperidin-3-yl]oxyimidazo[2,1-b][1,3]thiazole
CID 66247993

Frequently Asked Questions

What is the IUPAC name of 4-nitro-5-[(3S)-piperidin-3-yl]oxy-1,3-benzothiazole?
The IUPAC name of 4-nitro-5-[(3S)-piperidin-3-yl]oxy-1,3-benzothiazole (CID 66245627) is 4-nitro-5-[(3S)-piperidin-3-yl]oxy-1,3-benzothiazole.
What is the SMILES notation for 4-nitro-5-[(3S)-piperidin-3-yl]oxy-1,3-benzothiazole?
The canonical SMILES for 4-nitro-5-[(3S)-piperidin-3-yl]oxy-1,3-benzothiazole is O=[N+]([O-])c1c(O[C@H]2CCCNC2)ccc2scnc12.
What is the InChIKey of 4-nitro-5-[(3S)-piperidin-3-yl]oxy-1,3-benzothiazole?
The InChIKey is LPGUTHRZBBVJAB-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13N3O3S/c16-15(17)12-9(18-8-2-1-5-13-6-8)3-4-10-11(12)14-7-19-10/h3-4,7-8,13H,1-2,5-6H2/t8-/m0/s1.
What are the key properties of 4-nitro-5-[(3S)-piperidin-3-yl]oxy-1,3-benzothiazole?
4-nitro-5-[(3S)-piperidin-3-yl]oxy-1,3-benzothiazole has a molecular weight of 279.32 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5-[(3S)-piperidin-3-yl]oxy-1,3-benzothiazole is sourced from PubChem (CID 66245627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).