2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

C19H24N4O3S — CID 56574082

IUPAC2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1
InChIInChI=1S/C19H24N4O3S/c24-18(12-14-4-2-1-3-5-14)21-8-10-22(11-9-21)19-20-16-7-6-15(23(25)26)13-17(16)27-19/h6-7,13-14H,1-5,8-12H2
InChIKeyVLONWUWAAHSMIE-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.82
Rot. Bonds4

About 2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 56574082) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID56574082
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1
InChIInChI=1S/C19H24N4O3S/c24-18(12-14-4-2-1-3-5-14)21-8-10-22(11-9-21)19-20-16-7-6-15(23(25)26)13-17(16)27-19/h6-7,13-14H,1-5,8-12H2
InChIKeyVLONWUWAAHSMIE-UHFFFAOYSA-N
XLogP3.82
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.82
H-Bond Donors ≤ 50
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

1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-cyclohexylethanone
CID 43982264
[1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol
CID 97290130
2-(4-methylsulfanylphenyl)-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41126496
2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115802
3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115804
3-(4-methylphenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115798
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43982357
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981770
[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 41115711
(4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539186
(2-iodophenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115763
(4-ethylsulfanylphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 18577048

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (CID 56574082) is 2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is O=C(CC1CCCCC1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1.
What is the InChIKey of 2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is VLONWUWAAHSMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c24-18(12-14-4-2-1-3-5-14)21-8-10-22(11-9-21)19-20-16-7-6-15(23(25)26)13-17(16)27-19/h6-7,13-14H,1-5,8-12H2.
What are the key properties of 2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 388.49 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 56574082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).