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

C18H18N4O3S2 — CID 7294798

IUPAC[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESCc1ccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])s4)CC3)nc2c1C
InChIInChI=1S/C18H18N4O3S2/c1-11-3-4-13-16(12(11)2)19-18(27-13)21-9-7-20(8-10-21)17(23)14-5-6-15(26-14)22(24)25/h3-6H,7-10H2,1-2H3
InChIKeyWVJMDUNOBDCCIW-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.85
Rot. Bonds3

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

[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone (PubChem CID 7294798) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
PubChem CID7294798
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Name[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESCc1ccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])s4)CC3)nc2c1C
InChIInChI=1S/C18H18N4O3S2/c1-11-3-4-13-16(12(11)2)19-18(27-13)21-9-7-20(8-10-21)17(23)14-5-6-15(26-14)22(24)25/h3-6H,7-10H2,1-2H3
InChIKeyWVJMDUNOBDCCIW-UHFFFAOYSA-N
XLogP3.85
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.85
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-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 7294801
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7577696
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7577711
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 41027410
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 41139683
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone
CID 41028543
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 26843309
(5-bromothiophen-2-yl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115816
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfonylphenyl)ethanone
CID 41146429
1-adamantyl-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982791
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 16874770
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 41027399

Frequently Asked Questions

What is the IUPAC name of [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone (CID 7294798) is [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone is Cc1ccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])s4)CC3)nc2c1C.
What is the InChIKey of [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The InChIKey is WVJMDUNOBDCCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-11-3-4-13-16(12(11)2)19-18(27-13)21-9-7-20(8-10-21)17(23)14-5-6-15(26-14)22(24)25/h3-6H,7-10H2,1-2H3.
What are the key properties of [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone has a molecular weight of 402.50 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 7294798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).