N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2-sulfanylbenzamide

C22H26N2O4S — CID 108935334

IUPACN-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2-sulfanylbenzamide
SMILESCOc1ccc(C(=O)N2CCC(CNC(=O)c3ccccc3S)CC2)cc1OC
InChIInChI=1S/C22H26N2O4S/c1-27-18-8-7-16(13-19(18)28-2)22(26)24-11-9-15(10-12-24)14-23-21(25)17-5-3-4-6-20(17)29/h3-8,13,15,29H,9-12,14H2,1-2H3,(H,23,25)
InChIKeyFVKOYNSMEWGZQU-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.27
Rot. Bonds6

About N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2-sulfanylbenzamide

N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2-sulfanylbenzamide (PubChem CID 108935334) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2-sulfanylbenzamide.

Molecular Properties

Compound NameN-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2-sulfanylbenzamide
PubChem CID108935334
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2-sulfanylbenzamide
SMILESCOc1ccc(C(=O)N2CCC(CNC(=O)c3ccccc3S)CC2)cc1OC
InChIInChI=1S/C22H26N2O4S/c1-27-18-8-7-16(13-19(18)28-2)22(26)24-11-9-15(10-12-24)14-23-21(25)17-5-3-4-6-20(17)29/h3-8,13,15,29H,9-12,14H2,1-2H3,(H,23,25)
InChIKeyFVKOYNSMEWGZQU-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
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

2-chloro-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 108935229
N-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]-3,4-dimethoxybenzamide
CID 108935228
3,4-dimethoxy-N-[[1-(naphthalene-1-carbonyl)piperidin-4-yl]methyl]benzamide
CID 108935320
N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2,3,4-trifluorobenzamide
CID 108935387
3-bromo-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 108935231
3,4-dichloro-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 108935184
N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]pyridine-3-carboxamide
CID 108924568
N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3-(2-methoxyphenyl)propanamide
CID 108935459
(3,4-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646390
(E)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3,4-dimethylpent-2-enamide
CID 108935551
3-(2-chlorophenyl)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]propanamide
CID 108935463
3,4-dimethoxy-N-[[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl]benzamide
CID 108935524

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2-sulfanylbenzamide?
The IUPAC name of N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2-sulfanylbenzamide (CID 108935334) is N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2-sulfanylbenzamide.
What is the SMILES notation for N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2-sulfanylbenzamide?
The canonical SMILES for N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2-sulfanylbenzamide is COc1ccc(C(=O)N2CCC(CNC(=O)c3ccccc3S)CC2)cc1OC.
What is the InChIKey of N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2-sulfanylbenzamide?
The InChIKey is FVKOYNSMEWGZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-27-18-8-7-16(13-19(18)28-2)22(26)24-11-9-15(10-12-24)14-23-21(25)17-5-3-4-6-20(17)29/h3-8,13,15,29H,9-12,14H2,1-2H3,(H,23,25).
What are the key properties of N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2-sulfanylbenzamide?
N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2-sulfanylbenzamide has a molecular weight of 414.53 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2-sulfanylbenzamide is sourced from PubChem (CID 108935334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).