[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C24H24N4O3S — CID 26199722

IUPAC[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(Sc2ncccc2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C)c1
InChIInChI=1S/C24H24N4O3S/c1-17-5-10-22(18(2)16-17)32-23-21(4-3-11-25-23)24(29)27-14-12-26(13-15-27)19-6-8-20(9-7-19)28(30)31/h3-11,16H,12-15H2,1-2H3
InChIKeyVAFMMTYGIQDGKW-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.72
Rot. Bonds5

About [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 26199722) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID26199722
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(Sc2ncccc2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C)c1
InChIInChI=1S/C24H24N4O3S/c1-17-5-10-22(18(2)16-17)32-23-21(4-3-11-25-23)24(29)27-14-12-26(13-15-27)19-6-8-20(9-7-19)28(30)31/h3-11,16H,12-15H2,1-2H3
InChIKeyVAFMMTYGIQDGKW-UHFFFAOYSA-N
XLogP4.72
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.72
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

[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 24628420
[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38602740
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
[2-(dimethylamino)-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 110301269
(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4180736
methyl 1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate
CID 51153841
[2-(2,5-dimethylphenyl)-8-methylquinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 17373098
(2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2994179
[4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 44580260
(2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9273216
(2-cyclopentylsulfanyl-3-pyridinyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 55881407
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 26199722) is [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is Cc1ccc(Sc2ncccc2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is VAFMMTYGIQDGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-17-5-10-22(18(2)16-17)32-23-21(4-3-11-25-23)24(29)27-14-12-26(13-15-27)19-6-8-20(9-7-19)28(30)31/h3-11,16H,12-15H2,1-2H3.
What are the key properties of [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 448.55 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 26199722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).