[2-(5-methylthiophen-2-yl)quinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C25H22N4O3S — CID 2931335

IUPAC[2-(5-methylthiophen-2-yl)quinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3n2)s1
InChIInChI=1S/C25H22N4O3S/c1-17-6-11-24(33-17)23-16-21(20-4-2-3-5-22(20)26-23)25(30)28-14-12-27(13-15-28)18-7-9-19(10-8-18)29(31)32/h2-11,16H,12-15H2,1H3
InChIKeyOFFKCLIBICCJKS-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.14
Rot. Bonds4

About [2-(5-methylthiophen-2-yl)quinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[2-(5-methylthiophen-2-yl)quinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2931335) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is [2-(5-methylthiophen-2-yl)quinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(5-methylthiophen-2-yl)quinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2931335
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name[2-(5-methylthiophen-2-yl)quinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3n2)s1
InChIInChI=1S/C25H22N4O3S/c1-17-6-11-24(33-17)23-16-21(20-4-2-3-5-22(20)26-23)25(30)28-14-12-27(13-15-28)18-7-9-19(10-8-18)29(31)32/h2-11,16H,12-15H2,1H3
InChIKeyOFFKCLIBICCJKS-UHFFFAOYSA-N
XLogP5.14
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-fluorophenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone
CID 1022891
[4-(4-nitrophenyl)piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone
CID 17375114
(4-benzhydrylpiperazin-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone
CID 1010741
(2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9273216
[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 41115721
(4-benzhydrylpiperazin-4-ium-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone
CID 4748948
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
2-(5-methylthiophen-2-yl)-N-[2-[4-[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]piperazin-1-yl]ethyl]quinoline-4-carboxamide
CID 4083806
[2-(2,5-dimethylphenyl)-8-methylquinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 17373098
(2-methylquinolin-4-yl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
CID 9254247
N-(2-chloro-4-nitrophenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 4591737
4-[4-(2-thiophen-2-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55720795

Frequently Asked Questions

What is the IUPAC name of [2-(5-methylthiophen-2-yl)quinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(5-methylthiophen-2-yl)quinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 2931335) is [2-(5-methylthiophen-2-yl)quinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(5-methylthiophen-2-yl)quinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(5-methylthiophen-2-yl)quinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3n2)s1.
What is the InChIKey of [2-(5-methylthiophen-2-yl)quinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is OFFKCLIBICCJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-17-6-11-24(33-17)23-16-21(20-4-2-3-5-22(20)26-23)25(30)28-14-12-27(13-15-28)18-7-9-19(10-8-18)29(31)32/h2-11,16H,12-15H2,1H3.
What are the key properties of [2-(5-methylthiophen-2-yl)quinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[2-(5-methylthiophen-2-yl)quinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 458.54 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylthiophen-2-yl)quinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2931335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).