5-nitro-2-[3-[(3S)-piperidin-3-yl]propoxy]-1,3-benzothiazole

C15H19N3O3S — CID 97177956

IUPAC5-nitro-2-[3-[(3S)-piperidin-3-yl]propoxy]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2sc(OCCC[C@@H]3CCCNC3)nc2c1
InChIInChI=1S/C15H19N3O3S/c19-18(20)12-5-6-14-13(9-12)17-15(22-14)21-8-2-4-11-3-1-7-16-10-11/h5-6,9,11,16H,1-4,7-8,10H2/t11-/m0/s1
InChIKeyPBIYQHODHVZCQN-NSHDSACASA-N
MW321.40 g/mol
LogP3.36
Rot. Bonds6

About 5-nitro-2-[3-[(3S)-piperidin-3-yl]propoxy]-1,3-benzothiazole

5-nitro-2-[3-[(3S)-piperidin-3-yl]propoxy]-1,3-benzothiazole (PubChem CID 97177956) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 5-nitro-2-[3-[(3S)-piperidin-3-yl]propoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name5-nitro-2-[3-[(3S)-piperidin-3-yl]propoxy]-1,3-benzothiazole
PubChem CID97177956
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name5-nitro-2-[3-[(3S)-piperidin-3-yl]propoxy]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2sc(OCCC[C@@H]3CCCNC3)nc2c1
InChIInChI=1S/C15H19N3O3S/c19-18(20)12-5-6-14-13(9-12)17-15(22-14)21-8-2-4-11-3-1-7-16-10-11/h5-6,9,11,16H,1-4,7-8,10H2/t11-/m0/s1
InChIKeyPBIYQHODHVZCQN-NSHDSACASA-N
XLogP3.36
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole
CID 71635992
5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 97178100
5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfonyl]-1,3-benzothiazole
CID 97178062
5-nitro-2-[[(2S)-pyrrolidin-2-yl]methoxy]-1,3-benzothiazole
CID 97177944
N-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine
CID 97164475
6-nitro-2-[2-[(3S)-piperidin-3-yl]ethoxy]quinoxaline
CID 97177904
(3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine
CID 86321527
5-nitro-2-[(R)-[(3R)-piperidin-3-yl]sulfinyl]-1,3-benzothiazole
CID 97178071
5-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97178091
5-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)-1,3-benzothiazole
CID 71636176
5-nitro-2-[(R)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97178089
3-[2-(2-methoxy-5-nitrophenoxy)ethyl]piperidine
CID 62356704

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[3-[(3S)-piperidin-3-yl]propoxy]-1,3-benzothiazole?
The IUPAC name of 5-nitro-2-[3-[(3S)-piperidin-3-yl]propoxy]-1,3-benzothiazole (CID 97177956) is 5-nitro-2-[3-[(3S)-piperidin-3-yl]propoxy]-1,3-benzothiazole.
What is the SMILES notation for 5-nitro-2-[3-[(3S)-piperidin-3-yl]propoxy]-1,3-benzothiazole?
The canonical SMILES for 5-nitro-2-[3-[(3S)-piperidin-3-yl]propoxy]-1,3-benzothiazole is O=[N+]([O-])c1ccc2sc(OCCC[C@@H]3CCCNC3)nc2c1.
What is the InChIKey of 5-nitro-2-[3-[(3S)-piperidin-3-yl]propoxy]-1,3-benzothiazole?
The InChIKey is PBIYQHODHVZCQN-NSHDSACASA-N. The full InChI is InChI=1S/C15H19N3O3S/c19-18(20)12-5-6-14-13(9-12)17-15(22-14)21-8-2-4-11-3-1-7-16-10-11/h5-6,9,11,16H,1-4,7-8,10H2/t11-/m0/s1.
What are the key properties of 5-nitro-2-[3-[(3S)-piperidin-3-yl]propoxy]-1,3-benzothiazole?
5-nitro-2-[3-[(3S)-piperidin-3-yl]propoxy]-1,3-benzothiazole has a molecular weight of 321.40 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[3-[(3S)-piperidin-3-yl]propoxy]-1,3-benzothiazole is sourced from PubChem (CID 97177956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).