[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone

C22H20N4O3S2 — CID 41115969

IUPAC[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
SMILESCCc1cccc2sc(N3CCN(C(=O)c4cc5cc([N+](=O)[O-])ccc5s4)CC3)nc12
InChIInChI=1S/C22H20N4O3S2/c1-2-14-4-3-5-18-20(14)23-22(31-18)25-10-8-24(9-11-25)21(27)19-13-15-12-16(26(28)29)6-7-17(15)30-19/h3-7,12-13H,2,8-11H2,1H3
InChIKeyVPJTZQKPSPXYJK-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.94
Rot. Bonds4

About [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone

[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone (PubChem CID 41115969) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
PubChem CID41115969
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC Name[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
SMILESCCc1cccc2sc(N3CCN(C(=O)c4cc5cc([N+](=O)[O-])ccc5s4)CC3)nc12
InChIInChI=1S/C22H20N4O3S2/c1-2-14-4-3-5-18-20(14)23-22(31-18)25-10-8-24(9-11-25)21(27)19-13-15-12-16(26(28)29)6-7-17(15)30-19/h3-7,12-13H,2,8-11H2,1H3
InChIKeyVPJTZQKPSPXYJK-UHFFFAOYSA-N
XLogP4.94
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.94
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'}

Analyze [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,5-dinitrophenyl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116025
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 16874770
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 7292611
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 7539304
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 41116486
ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 2336992
(2-chloro-5-nitrophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116240
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539301
(1,5-dimethylpyrazol-3-yl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16952260
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 41116005
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116010
(4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119374130

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone (CID 41115969) is [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone is CCc1cccc2sc(N3CCN(C(=O)c4cc5cc([N+](=O)[O-])ccc5s4)CC3)nc12.
What is the InChIKey of [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone?
The InChIKey is VPJTZQKPSPXYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-2-14-4-3-5-18-20(14)23-22(31-18)25-10-8-24(9-11-25)21(27)19-13-15-12-16(26(28)29)6-7-17(15)30-19/h3-7,12-13H,2,8-11H2,1H3.
What are the key properties of [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone?
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone has a molecular weight of 452.56 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 41115969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).