2-(3,4-dimethoxyphenyl)-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]acetamide

C22H26N2O4S — CID 108558753

IUPAC2-(3,4-dimethoxyphenyl)-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]acetamide
SMILESCOc1ccc(CC(=O)NC2CCN(C(=O)c3ccccc3S)CC2)cc1OC
InChIInChI=1S/C22H26N2O4S/c1-27-18-8-7-15(13-19(18)28-2)14-21(25)23-16-9-11-24(12-10-16)22(26)17-5-3-4-6-20(17)29/h3-8,13,16,29H,9-12,14H2,1-2H3,(H,23,25)
InChIKeyANVBKIKZSHHZRJ-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.96
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]acetamide

2-(3,4-dimethoxyphenyl)-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]acetamide (PubChem CID 108558753) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]acetamide
PubChem CID108558753
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]acetamide
SMILESCOc1ccc(CC(=O)NC2CCN(C(=O)c3ccccc3S)CC2)cc1OC
InChIInChI=1S/C22H26N2O4S/c1-27-18-8-7-15(13-19(18)28-2)14-21(25)23-16-9-11-24(12-10-16)22(26)17-5-3-4-6-20(17)29/h3-8,13,16,29H,9-12,14H2,1-2H3,(H,23,25)
InChIKeyANVBKIKZSHHZRJ-UHFFFAOYSA-N
XLogP2.96
TPSA67.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-chlorobenzoyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide
CID 108556459
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-sulfanylbenzamide
CID 108554742
2-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547471
2,6-dimethoxy-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide
CID 108549795
N-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 108558731
methyl N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]carbamate
CID 108565841
3-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]propan-1-one
CID 108536579
N-[1-(2-methoxybenzoyl)piperidin-4-yl]-2-(2-methoxyphenoxy)acetamide
CID 108556653
2-(3,4-dimethoxyphenyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]acetamide
CID 108558717
2-chloro-N-[1-(2-methoxybenzoyl)piperidin-4-yl]acetamide
CID 108563596
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 55691105
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-phenylacetamide
CID 108551307

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]acetamide (CID 108558753) is 2-(3,4-dimethoxyphenyl)-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]acetamide is COc1ccc(CC(=O)NC2CCN(C(=O)c3ccccc3S)CC2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]acetamide?
The InChIKey is ANVBKIKZSHHZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-27-18-8-7-15(13-19(18)28-2)14-21(25)23-16-9-11-24(12-10-16)22(26)17-5-3-4-6-20(17)29/h3-8,13,16,29H,9-12,14H2,1-2H3,(H,23,25).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]acetamide?
2-(3,4-dimethoxyphenyl)-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]acetamide has a molecular weight of 414.53 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 108558753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).