N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-sulfanylbenzamide

C23H28N2O4S — CID 108554742

IUPACN-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-sulfanylbenzamide
SMILESCOc1ccc(CCC(=O)N2CCC(NC(=O)c3ccccc3S)CC2)cc1OC
InChIInChI=1S/C23H28N2O4S/c1-28-19-9-7-16(15-20(19)29-2)8-10-22(26)25-13-11-17(12-14-25)24-23(27)18-5-3-4-6-21(18)30/h3-7,9,15,17,30H,8,10-14H2,1-2H3,(H,24,27)
InChIKeyOZJVWPFTAQTZAG-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.35
Rot. Bonds7

About N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-sulfanylbenzamide

N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-sulfanylbenzamide (PubChem CID 108554742) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-sulfanylbenzamide.

Molecular Properties

Compound NameN-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-sulfanylbenzamide
PubChem CID108554742
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC NameN-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-sulfanylbenzamide
SMILESCOc1ccc(CCC(=O)N2CCC(NC(=O)c3ccccc3S)CC2)cc1OC
InChIInChI=1S/C23H28N2O4S/c1-28-19-9-7-16(15-20(19)29-2)8-10-22(26)25-13-11-17(12-14-25)24-23(27)18-5-3-4-6-21(18)30/h3-7,9,15,17,30H,8,10-14H2,1-2H3,(H,24,27)
InChIKeyOZJVWPFTAQTZAG-UHFFFAOYSA-N
XLogP3.35
TPSA67.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.35
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-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-methoxybenzamide
CID 108549245
3-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]propan-1-one
CID 108536579
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-phenylacetamide
CID 108551307
N-[1-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperidin-4-yl]-2-fluorobenzamide
CID 108549384
2-(3,4-dimethoxyphenyl)-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]acetamide
CID 108558753
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2,4-difluorobenzamide
CID 108566527
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]pyridine-2-carboxamide
CID 108557870
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-3-methylbutanamide
CID 108549572
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-4-(dimethylamino)benzamide
CID 108557972
N-[1-(2-methoxyacetyl)piperidin-4-yl]-2-sulfanylbenzamide
CID 108554750
N-[1-(2-chlorobenzoyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide
CID 108556459
tert-butyl N-[2-[4-[3-(3,4-dimethoxyphenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108556444

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-sulfanylbenzamide?
The IUPAC name of N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-sulfanylbenzamide (CID 108554742) is N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-sulfanylbenzamide.
What is the SMILES notation for N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-sulfanylbenzamide?
The canonical SMILES for N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-sulfanylbenzamide is COc1ccc(CCC(=O)N2CCC(NC(=O)c3ccccc3S)CC2)cc1OC.
What is the InChIKey of N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-sulfanylbenzamide?
The InChIKey is OZJVWPFTAQTZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-28-19-9-7-16(15-20(19)29-2)8-10-22(26)25-13-11-17(12-14-25)24-23(27)18-5-3-4-6-21(18)30/h3-7,9,15,17,30H,8,10-14H2,1-2H3,(H,24,27).
What are the key properties of N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-sulfanylbenzamide?
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-sulfanylbenzamide has a molecular weight of 428.55 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-sulfanylbenzamide is sourced from PubChem (CID 108554742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).