(4-methoxyphenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone

C19H20N2O3S — CID 108533518

IUPAC(4-methoxyphenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3ccccc3S)CC2)cc1
InChIInChI=1S/C19H20N2O3S/c1-24-15-8-6-14(7-9-15)18(22)20-10-12-21(13-11-20)19(23)16-4-2-3-5-17(16)25/h2-9,25H,10-13H2,1H3
InChIKeyYXDJWESVMBHYPT-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.58
Rot. Bonds3

About (4-methoxyphenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone

(4-methoxyphenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone (PubChem CID 108533518) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is (4-methoxyphenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
PubChem CID108533518
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name(4-methoxyphenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3ccccc3S)CC2)cc1
InChIInChI=1S/C19H20N2O3S/c1-24-15-8-6-14(7-9-15)18(22)20-10-12-21(13-11-20)19(23)16-4-2-3-5-17(16)25/h2-9,25H,10-13H2,1H3
InChIKeyYXDJWESVMBHYPT-UHFFFAOYSA-N
XLogP2.58
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
(4-chlorophenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
CID 108534125
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
(4-fluorophenyl)-[4-[2-(4-methoxyanilino)benzoyl]piperazin-1-yl]methanone
CID 46472653
N,N-dimethyl-4-(2-sulfanylbenzoyl)piperazine-1-carboxamide
CID 108569403
(4-methoxyphenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152974
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-phenylethanone
CID 110366218
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1148025
[4-(2-methylbenzoyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 110802129
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 46584805
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone (CID 108533518) is (4-methoxyphenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(C(=O)c3ccccc3S)CC2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone?
The InChIKey is YXDJWESVMBHYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-24-15-8-6-14(7-9-15)18(22)20-10-12-21(13-11-20)19(23)16-4-2-3-5-17(16)25/h2-9,25H,10-13H2,1H3.
What are the key properties of (4-methoxyphenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone?
(4-methoxyphenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone has a molecular weight of 356.45 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 108533518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).