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

C18H18N4O4S — CID 7292667

IUPAC[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESCc1ccc(C)c2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIInChI=1S/C18H18N4O4S/c1-11-3-4-12(2)16-15(11)19-18(27-16)21-9-7-20(8-10-21)17(23)13-5-6-14(26-13)22(24)25/h3-6H,7-10H2,1-2H3
InChIKeyLNLGKPXCIJXZGA-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.38
Rot. Bonds3

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

[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 7292667) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is [4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID7292667
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESCc1ccc(C)c2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIInChI=1S/C18H18N4O4S/c1-11-3-4-12(2)16-15(11)19-18(27-16)21-9-7-20(8-10-21)17(23)13-5-6-14(26-13)22(24)25/h3-6H,7-10H2,1-2H3
InChIKeyLNLGKPXCIJXZGA-UHFFFAOYSA-N
XLogP3.38
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.38
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-Ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 7292609
(4-(4-Chlorobenzo[d]thiazol-2-yl)piperazin-1-yl)(5-nitrofuran-2-yl)methanone
CID 7292627
(4-(4-Methoxybenzo[d]thiazol-2-yl)piperazin-1-yl)(5-nitrofuran-2-yl)methanone
CID 7539374
[4-(4,6-Difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 7539642
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 952237
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 4147163
1-(furan-2-ylcarbonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 6464166
(4-(7-Chloro-4-methylbenzo[d]thiazol-2-yl)piperazin-1-yl)(5-nitrofuran-2-yl)methanone
CID 7292689
(4-(4,5-Dimethylbenzo[d]thiazol-2-yl)piperazin-1-yl)(5-nitrofuran-2-yl)methanone
CID 7294801
(4-(5-Chloro-4-methylbenzo[d]thiazol-2-yl)piperazin-1-yl)(5-nitrofuran-2-yl)methanone
CID 7294819
[4-(6-Methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 7538979
[4-(6-Fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 7539130

Frequently Asked Questions

What is the IUPAC name of [4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (CID 7292667) is [4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is Cc1ccc(C)c2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12.
What is the InChIKey of [4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is LNLGKPXCIJXZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-11-3-4-12(2)16-15(11)19-18(27-16)21-9-7-20(8-10-21)17(23)13-5-6-14(26-13)22(24)25/h3-6H,7-10H2,1-2H3.
What are the key properties of [4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 386.43 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 7292667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).