3-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]propan-1-one

C22H26N2O4S — CID 108536579

IUPAC3-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(C(=O)c3ccccc3S)CC2)cc1OC
InChIInChI=1S/C22H26N2O4S/c1-27-18-9-7-16(15-19(18)28-2)8-10-21(25)23-11-13-24(14-12-23)22(26)17-5-3-4-6-20(17)29/h3-7,9,15,29H,8,10-14H2,1-2H3
InChIKeyHNCJKBXEEZUIAL-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.91
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]propan-1-one

3-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 108536579) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]propan-1-one
PubChem CID108536579
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name3-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(C(=O)c3ccccc3S)CC2)cc1OC
InChIInChI=1S/C22H26N2O4S/c1-27-18-9-7-16(15-19(18)28-2)8-10-21(25)23-11-13-24(14-12-23)22(26)17-5-3-4-6-20(17)29/h3-7,9,15,29H,8,10-14H2,1-2H3
InChIKeyHNCJKBXEEZUIAL-UHFFFAOYSA-N
XLogP2.91
TPSA59.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547471
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108545277
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-sulfanylbenzamide
CID 108554742
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108533985
1-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108536920
3-(3,4-dimethoxyphenyl)-1-[4-(1-phenylethyl)piperazin-1-yl]propan-1-one
CID 113074012
2-(3,4-dimethoxyphenyl)-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]acetamide
CID 108558753
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-methoxybenzamide
CID 108549245
3-(3,4-dimethoxyphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 110743470
3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547876
3-(3,4-dimethoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 38462463
3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543378

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]propan-1-one (CID 108536579) is 3-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCN(C(=O)c3ccccc3S)CC2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is HNCJKBXEEZUIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-27-18-9-7-16(15-19(18)28-2)8-10-21(25)23-11-13-24(14-12-23)22(26)17-5-3-4-6-20(17)29/h3-7,9,15,29H,8,10-14H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]propan-1-one?
3-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 414.53 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 108536579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).