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

C23H20N4O4S — CID 4973136

IUPAC[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methanone
SMILESCc1ccc(-c2ccc(C(=O)N3CCN(c4nsc5ccccc45)CC3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H20N4O4S/c1-15-6-7-16(18(14-15)27(29)30)19-8-9-20(31-19)23(28)26-12-10-25(11-13-26)22-17-4-2-3-5-21(17)32-24-22/h2-9,14H,10-13H2,1H3
InChIKeyYKZHBWULGYEBNX-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.74
Rot. Bonds4

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

[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methanone (PubChem CID 4973136) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methanone
PubChem CID4973136
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Name[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methanone
SMILESCc1ccc(-c2ccc(C(=O)N3CCN(c4nsc5ccccc45)CC3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H20N4O4S/c1-15-6-7-16(18(14-15)27(29)30)19-8-9-20(31-19)23(28)26-12-10-25(11-13-26)22-17-4-2-3-5-21(17)32-24-22/h2-9,14H,10-13H2,1H3
InChIKeyYKZHBWULGYEBNX-UHFFFAOYSA-N
XLogP4.74
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.74
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-nitrophenyl)furan-2-yl]methanone
CID 4893085
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[2-methyl-5-(2-nitrophenyl)furan-3-yl]methanone
CID 4901433
5-(4-methyl-2-nitrophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 4972219
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(5-methoxy-2-methyl-4-pyridinyl)methanone
CID 146040720
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide
CID 18180444
[5-(4-chloro-2-nitrophenyl)furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione
CID 23877091
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide
CID 17091567
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-nitrobenzamide;hydrochloride
CID 45259380
5-(4-methyl-2-nitrophenyl)furan-2-carbonitrile
CID 947560
[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone
CID 3868866
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-([1,2,4]triazolo[1,5-a]pyridin-5-yl)methanone
CID 162638112

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methanone?
The IUPAC name of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methanone (CID 4973136) is [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methanone.
What is the SMILES notation for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methanone?
The canonical SMILES for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methanone is Cc1ccc(-c2ccc(C(=O)N3CCN(c4nsc5ccccc45)CC3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methanone?
The InChIKey is YKZHBWULGYEBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-15-6-7-16(18(14-15)27(29)30)19-8-9-20(31-19)23(28)26-12-10-25(11-13-26)22-17-4-2-3-5-21(17)32-24-22/h2-9,14H,10-13H2,1H3.
What are the key properties of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methanone?
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methanone has a molecular weight of 448.50 g/mol, XLogP of 4.74, 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-methyl-2-nitrophenyl)furan-2-yl]methanone is sourced from PubChem (CID 4973136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).