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

C22H18N4O4S — CID 4893085

IUPAC[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone
SMILESO=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C22H18N4O4S/c27-22(19-10-9-18(30-19)15-5-7-16(8-6-15)26(28)29)25-13-11-24(12-14-25)21-17-3-1-2-4-20(17)31-23-21/h1-10H,11-14H2
InChIKeyMLQINVFWFWIYOK-UHFFFAOYSA-N
MW434.48 g/mol
LogP4.43
Rot. Bonds4

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

[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone (PubChem CID 4893085) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone
PubChem CID4893085
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Name[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone
SMILESO=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C22H18N4O4S/c27-22(19-10-9-18(30-19)15-5-7-16(8-6-15)26(28)29)25-13-11-24(12-14-25)21-17-3-1-2-4-20(17)31-23-21/h1-10H,11-14H2
InChIKeyMLQINVFWFWIYOK-UHFFFAOYSA-N
XLogP4.43
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.43
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-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(3-nitrophenyl)furan-2-yl]methanone
CID 4896631
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methanone
CID 4973136
[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone
CID 16961658
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone
CID 9146078
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[2-methyl-5-(2-nitrophenyl)furan-3-yl]methanone
CID 4901433
3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-nitrophenyl)furan-2-yl]methanone
CID 27659581
(4-methylpiperazin-1-yl)-(5-phenylfuran-2-yl)methanone;hydrochloride
CID 163329487
[5-(4-fluorophenyl)furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 51193185
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,3-dihydro-2-benzofuran-4-yl)methanone
CID 157019312
5-(4-nitrophenyl)furan-2-carboxylate
CID 4616197
[1-(2-aminoethyl)triazol-4-yl]-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methanone
CID 70760236
[5-(4-fluorophenyl)furan-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 17447640

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone?
The IUPAC name of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone (CID 4893085) is [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone.
What is the SMILES notation for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone?
The canonical SMILES for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone is O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone?
The InChIKey is MLQINVFWFWIYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c27-22(19-10-9-18(30-19)15-5-7-16(8-6-15)26(28)29)25-13-11-24(12-14-25)21-17-3-1-2-4-20(17)31-23-21/h1-10H,11-14H2.
What are the key properties of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone?
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone has a molecular weight of 434.48 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone is sourced from PubChem (CID 4893085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).