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

C22H20N4O3S2 — CID 41116486

IUPAC[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
SMILESCc1cc(C)c2sc(N3CCN(C(=O)c4cc5cc([N+](=O)[O-])ccc5s4)CC3)nc2c1
InChIInChI=1S/C22H20N4O3S2/c1-13-9-14(2)20-17(10-13)23-22(31-20)25-7-5-24(6-8-25)21(27)19-12-15-11-16(26(28)29)3-4-18(15)30-19/h3-4,9-12H,5-8H2,1-2H3
InChIKeyGONBNGPTQGNSSM-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.00
Rot. Bonds3

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

[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone (PubChem CID 41116486) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
PubChem CID41116486
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC Name[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
SMILESCc1cc(C)c2sc(N3CCN(C(=O)c4cc5cc([N+](=O)[O-])ccc5s4)CC3)nc2c1
InChIInChI=1S/C22H20N4O3S2/c1-13-9-14(2)20-17(10-13)23-22(31-20)25-7-5-24(6-8-25)21(27)19-12-15-11-16(26(28)29)3-4-18(15)30-19/h3-4,9-12H,5-8H2,1-2H3
InChIKeyGONBNGPTQGNSSM-UHFFFAOYSA-N
XLogP5.00
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 55.00
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'}

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Related Compounds

[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]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 41115969
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 43982621
ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 2336992
[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]-(furan-2-yl)methanone
CID 7539700
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 25319690
(4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119374130
(3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116480
1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 119415603
5-nitro-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 4079252
N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
CID 44927005

Frequently Asked Questions

What is the IUPAC name of [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone (CID 41116486) is [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone is Cc1cc(C)c2sc(N3CCN(C(=O)c4cc5cc([N+](=O)[O-])ccc5s4)CC3)nc2c1.
What is the InChIKey of [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone?
The InChIKey is GONBNGPTQGNSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-13-9-14(2)20-17(10-13)23-22(31-20)25-7-5-24(6-8-25)21(27)19-12-15-11-16(26(28)29)3-4-18(15)30-19/h3-4,9-12H,5-8H2,1-2H3.
What are the key properties of [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone?
[4-(5,7-dimethyl-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 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 41116486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).