[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone

C20H20N4O3S — CID 7292611

IUPAC[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone
SMILESCCc1cccc2sc(N3CCN(C(=O)c4ccccc4[N+](=O)[O-])CC3)nc12
InChIInChI=1S/C20H20N4O3S/c1-2-14-6-5-9-17-18(14)21-20(28-17)23-12-10-22(11-13-23)19(25)15-7-3-4-8-16(15)24(26)27/h3-9H,2,10-13H2,1H3
InChIKeyKQQQDBCRDASBGS-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.73
Rot. Bonds4

About [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone

[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone (PubChem CID 7292611) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone
PubChem CID7292611
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone
SMILESCCc1cccc2sc(N3CCN(C(=O)c4ccccc4[N+](=O)[O-])CC3)nc12
InChIInChI=1S/C20H20N4O3S/c1-2-14-6-5-9-17-18(14)21-20(28-17)23-12-10-22(11-13-23)19(25)15-7-3-4-8-16(15)24(26)27/h3-9H,2,10-13H2,1H3
InChIKeyKQQQDBCRDASBGS-UHFFFAOYSA-N
XLogP3.73
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.73
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

(3,5-dinitrophenyl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116025
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 41115969
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 7539304
[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 25320393
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539301
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116010
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 41116005
(1,5-dimethylpyrazol-3-yl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16952260
(2-chloro-5-nitrophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116240
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 7539539
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 43981812
4-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081618

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone (CID 7292611) is [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone is CCc1cccc2sc(N3CCN(C(=O)c4ccccc4[N+](=O)[O-])CC3)nc12.
What is the InChIKey of [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is KQQQDBCRDASBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-2-14-6-5-9-17-18(14)21-20(28-17)23-12-10-22(11-13-23)19(25)15-7-3-4-8-16(15)24(26)27/h3-9H,2,10-13H2,1H3.
What are the key properties of [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone?
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 396.47 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 7292611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).