[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone

C21H22N4O3S — CID 43982621

IUPAC[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCc1cc(C)c2sc(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4C)CC3)nc2c1
InChIInChI=1S/C21H22N4O3S/c1-13-11-14(2)19-17(12-13)22-21(29-19)24-9-7-23(8-10-24)20(26)16-5-4-6-18(15(16)3)25(27)28/h4-6,11-12H,7-10H2,1-3H3
InChIKeyVCJULKWLSIZZSR-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.09
Rot. Bonds3

About [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone

[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone (PubChem CID 43982621) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
PubChem CID43982621
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCc1cc(C)c2sc(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4C)CC3)nc2c1
InChIInChI=1S/C21H22N4O3S/c1-13-11-14(2)19-17(12-13)22-21(29-19)24-9-7-23(8-10-24)20(26)16-5-4-6-18(15(16)3)25(27)28/h4-6,11-12H,7-10H2,1-3H3
InChIKeyVCJULKWLSIZZSR-UHFFFAOYSA-N
XLogP4.09
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.09
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

(2,3-dimethoxyphenyl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539764
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 41116486
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 7539700
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 1291075
[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 25320393
(2-methyl-3-nitrophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108729908
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 18587324
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-ethylsulfanylphenyl)methanone
CID 7578972
1-[3-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 41116489
(3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116480
[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 90506433
1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 7597081

Frequently Asked Questions

What is the IUPAC name of [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The IUPAC name of [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone (CID 43982621) is [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone is Cc1cc(C)c2sc(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4C)CC3)nc2c1.
What is the InChIKey of [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The InChIKey is VCJULKWLSIZZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-13-11-14(2)19-17(12-13)22-21(29-19)24-9-7-23(8-10-24)20(26)16-5-4-6-18(15(16)3)25(27)28/h4-6,11-12H,7-10H2,1-3H3.
What are the key properties of [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone has a molecular weight of 410.50 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 43982621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).