2-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole

C18H19N5O2S — CID 46827972

IUPAC2-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
SMILESCC(c1nc2ccccc2s1)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C18H19N5O2S/c1-13(18-20-15-4-2-3-5-16(15)26-18)21-8-10-22(11-9-21)17-7-6-14(12-19-17)23(24)25/h2-7,12-13H,8-11H2,1H3
InChIKeyPAIBMHAVVRALQM-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.48
Rot. Bonds4

About 2-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole

2-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole (PubChem CID 46827972) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
PubChem CID46827972
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name2-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
SMILESCC(c1nc2ccccc2s1)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C18H19N5O2S/c1-13(18-20-15-4-2-3-5-16(15)26-18)21-8-10-22(11-9-21)17-7-6-14(12-19-17)23(24)25/h2-7,12-13H,8-11H2,1H3
InChIKeyPAIBMHAVVRALQM-UHFFFAOYSA-N
XLogP3.48
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[(1S)-1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 34041712
2-[(1R)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 34041509
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 31422852
[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 31422853
2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propan-1-amine
CID 82143786
2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 34041760
1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
2-[1-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 173279216
2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
CID 46823436
1-ethyl-4-(5-nitro-2-pyridinyl)piperazine
CID 2848980
2-amino-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61259070
2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]-1,3-benzothiazole
CID 43031251

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole (CID 46827972) is 2-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole is CC(c1nc2ccccc2s1)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of 2-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole?
The InChIKey is PAIBMHAVVRALQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-13(18-20-15-4-2-3-5-16(15)26-18)21-8-10-22(11-9-21)17-7-6-14(12-19-17)23(24)25/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 2-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole?
2-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole has a molecular weight of 369.45 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole is sourced from PubChem (CID 46827972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).