[4-(3-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone

C19H21N3O4S — CID 7568356

IUPAC[4-(3-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
SMILESCOc1cccc(N2CCN(C(=O)c3ccc(SC)c([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C19H21N3O4S/c1-26-16-5-3-4-15(13-16)20-8-10-21(11-9-20)19(23)14-6-7-18(27-2)17(12-14)22(24)25/h3-7,12-13H,8-11H2,1-2H3
InChIKeyNTBPRKBLWBSVNQ-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.29
Rot. Bonds5

About [4-(3-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone

[4-(3-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone (PubChem CID 7568356) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is [4-(3-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(3-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
PubChem CID7568356
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name[4-(3-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
SMILESCOc1cccc(N2CCN(C(=O)c3ccc(SC)c([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C19H21N3O4S/c1-26-16-5-3-4-15(13-16)20-8-10-21(11-9-20)19(23)14-6-7-18(27-2)17(12-14)22(24)25/h3-7,12-13H,8-11H2,1-2H3
InChIKeyNTBPRKBLWBSVNQ-UHFFFAOYSA-N
XLogP3.29
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 7568237
(4-amino-3-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574291
[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36724783
(3,4-dimethylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 51143320
(5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 9089060
[4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 112765444
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 46664498
3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 17368444
[4-(dimethylamino)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574396
(4-methylsulfanyl-3-nitrophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 4808762
[4-(methylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119545564
N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 9372260

Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone?
The IUPAC name of [4-(3-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone (CID 7568356) is [4-(3-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-(3-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone?
The canonical SMILES for [4-(3-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone is COc1cccc(N2CCN(C(=O)c3ccc(SC)c([N+](=O)[O-])c3)CC2)c1.
What is the InChIKey of [4-(3-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone?
The InChIKey is NTBPRKBLWBSVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-26-16-5-3-4-15(13-16)20-8-10-21(11-9-20)19(23)14-6-7-18(27-2)17(12-14)22(24)25/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of [4-(3-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone?
[4-(3-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone has a molecular weight of 387.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone is sourced from PubChem (CID 7568356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).