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

C20H19N5O5S — CID 41116025

IUPAC(3,5-dinitrophenyl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCc1cccc2sc(N3CCN(C(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC3)nc12
InChIInChI=1S/C20H19N5O5S/c1-2-13-4-3-5-17-18(13)21-20(31-17)23-8-6-22(7-9-23)19(26)14-10-15(24(27)28)12-16(11-14)25(29)30/h3-5,10-12H,2,6-9H2,1H3
InChIKeyMJONFJUQOCWUGO-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.64
Rot. Bonds5

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

(3,5-dinitrophenyl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 41116025) has the molecular formula C20H19N5O5S and a molecular weight of 441.47 g/mol. Its IUPAC name is (3,5-dinitrophenyl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dinitrophenyl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID41116025
Molecular FormulaC20H19N5O5S
Molecular Weight441.47 g/mol
Exact Mass441.11
IUPAC Name(3,5-dinitrophenyl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCc1cccc2sc(N3CCN(C(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC3)nc12
InChIInChI=1S/C20H19N5O5S/c1-2-13-4-3-5-17-18(13)21-20(31-17)23-8-6-22(7-9-23)19(26)14-10-15(24(27)28)12-16(11-14)25(29)30/h3-5,10-12H,2,6-9H2,1H3
InChIKeyMJONFJUQOCWUGO-UHFFFAOYSA-N
XLogP3.64
TPSA122.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[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]-(2-nitrophenyl)methanone
CID 7292611
[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]-(3-phenoxyphenyl)methanone
CID 41116005
[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]-thiophen-2-ylmethanone
CID 7539304
(1,5-dimethylpyrazol-3-yl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16952260
[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 7292567
ethyl 4-[4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43981810
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 41074414
(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-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 43981812

Frequently Asked Questions

What is the IUPAC name of (3,5-dinitrophenyl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (3,5-dinitrophenyl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 41116025) is (3,5-dinitrophenyl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dinitrophenyl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dinitrophenyl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CCc1cccc2sc(N3CCN(C(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC3)nc12.
What is the InChIKey of (3,5-dinitrophenyl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is MJONFJUQOCWUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5S/c1-2-13-4-3-5-17-18(13)21-20(31-17)23-8-6-22(7-9-23)19(26)14-10-15(24(27)28)12-16(11-14)25(29)30/h3-5,10-12H,2,6-9H2,1H3.
What are the key properties of (3,5-dinitrophenyl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(3,5-dinitrophenyl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 441.47 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitrophenyl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 41116025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).