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

C23H20N4O4S — CID 4901433

IUPAC[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[2-methyl-5-(2-nitrophenyl)furan-3-yl]methanone
SMILESCc1oc(-c2ccccc2[N+](=O)[O-])cc1C(=O)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C23H20N4O4S/c1-15-18(14-20(31-15)16-6-2-4-8-19(16)27(29)30)23(28)26-12-10-25(11-13-26)22-17-7-3-5-9-21(17)32-24-22/h2-9,14H,10-13H2,1H3
InChIKeyPDUUQTUDRPOLEF-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.74
Rot. Bonds4

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

[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[2-methyl-5-(2-nitrophenyl)furan-3-yl]methanone (PubChem CID 4901433) 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]-[2-methyl-5-(2-nitrophenyl)furan-3-yl]methanone.

Molecular Properties

Compound Name[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[2-methyl-5-(2-nitrophenyl)furan-3-yl]methanone
PubChem CID4901433
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Name[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[2-methyl-5-(2-nitrophenyl)furan-3-yl]methanone
SMILESCc1oc(-c2ccccc2[N+](=O)[O-])cc1C(=O)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C23H20N4O4S/c1-15-18(14-20(31-15)16-6-2-4-8-19(16)27(29)30)23(28)26-12-10-25(11-13-26)22-17-7-3-5-9-21(17)32-24-22/h2-9,14H,10-13H2,1H3
InChIKeyPDUUQTUDRPOLEF-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-(4-methyl-2-nitrophenyl)furan-2-yl]methanone
CID 4973136
[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
5-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 91780975
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(5-methoxy-2-methyl-4-pyridinyl)methanone
CID 146040720
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-nitrobenzamide;hydrochloride
CID 45259380
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,3-dihydro-2-benzofuran-4-yl)methanone
CID 157019312
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 46968893
[3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-4-morpholin-4-ylphenyl]-oxoazanium
CID 143239067
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 16764503
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)methanone
CID 4870859
N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-2,5-dimethylfuran-3-carboxamide
CID 91069215

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[2-methyl-5-(2-nitrophenyl)furan-3-yl]methanone?
The IUPAC name of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[2-methyl-5-(2-nitrophenyl)furan-3-yl]methanone (CID 4901433) is [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[2-methyl-5-(2-nitrophenyl)furan-3-yl]methanone.
What is the SMILES notation for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[2-methyl-5-(2-nitrophenyl)furan-3-yl]methanone?
The canonical SMILES for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[2-methyl-5-(2-nitrophenyl)furan-3-yl]methanone is Cc1oc(-c2ccccc2[N+](=O)[O-])cc1C(=O)N1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[2-methyl-5-(2-nitrophenyl)furan-3-yl]methanone?
The InChIKey is PDUUQTUDRPOLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-15-18(14-20(31-15)16-6-2-4-8-19(16)27(29)30)23(28)26-12-10-25(11-13-26)22-17-7-3-5-9-21(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]-[2-methyl-5-(2-nitrophenyl)furan-3-yl]methanone?
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[2-methyl-5-(2-nitrophenyl)furan-3-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]-[2-methyl-5-(2-nitrophenyl)furan-3-yl]methanone is sourced from PubChem (CID 4901433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).