N-(4-pyrrolidin-1-ylphenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide

C22H22N2OS2 — CID 18205229

IUPACN-(4-pyrrolidin-1-ylphenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)c1ccccc1SCc1cccs1
InChIInChI=1S/C22H22N2OS2/c25-22(23-17-9-11-18(12-10-17)24-13-3-4-14-24)20-7-1-2-8-21(20)27-16-19-6-5-15-26-19/h1-2,5-12,15H,3-4,13-14,16H2,(H,23,25)
InChIKeyVHLOYBWBLRRFBR-UHFFFAOYSA-N
MW394.57 g/mol
LogP5.89
Rot. Bonds6

About N-(4-pyrrolidin-1-ylphenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide

N-(4-pyrrolidin-1-ylphenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide (PubChem CID 18205229) has the molecular formula C22H22N2OS2 and a molecular weight of 394.57 g/mol. Its IUPAC name is N-(4-pyrrolidin-1-ylphenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(4-pyrrolidin-1-ylphenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
PubChem CID18205229
Molecular FormulaC22H22N2OS2
Molecular Weight394.57 g/mol
Exact Mass394.12
IUPAC NameN-(4-pyrrolidin-1-ylphenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)c1ccccc1SCc1cccs1
InChIInChI=1S/C22H22N2OS2/c25-22(23-17-9-11-18(12-10-17)24-13-3-4-14-24)20-7-1-2-8-21(20)27-16-19-6-5-15-26-19/h1-2,5-12,15H,3-4,13-14,16H2,(H,23,25)
InChIKeyVHLOYBWBLRRFBR-UHFFFAOYSA-N
XLogP5.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.57
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-(4-pyrrolidin-1-ylphenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide 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

methyl N-[4-[[2-(thiophen-2-ylmethylsulfanyl)benzoyl]amino]phenyl]carbamate
CID 55804766
2-methylsulfanyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 26289649
N-(3-acetamidophenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 24513660
N-(4-morpholin-4-ylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 5206302
2-ethylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 53285947
N-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9328245
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 47072037
1-[4-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]phenyl]ethanone
CID 17466011
N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 36542663
N-butan-2-yl-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 43044656
N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 167895154
N-(3-chloro-4-cyanophenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 9456173

Frequently Asked Questions

What is the IUPAC name of N-(4-pyrrolidin-1-ylphenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide?
The IUPAC name of N-(4-pyrrolidin-1-ylphenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide (CID 18205229) is N-(4-pyrrolidin-1-ylphenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-(4-pyrrolidin-1-ylphenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-(4-pyrrolidin-1-ylphenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide is O=C(Nc1ccc(N2CCCC2)cc1)c1ccccc1SCc1cccs1.
What is the InChIKey of N-(4-pyrrolidin-1-ylphenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide?
The InChIKey is VHLOYBWBLRRFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS2/c25-22(23-17-9-11-18(12-10-17)24-13-3-4-14-24)20-7-1-2-8-21(20)27-16-19-6-5-15-26-19/h1-2,5-12,15H,3-4,13-14,16H2,(H,23,25).
What are the key properties of N-(4-pyrrolidin-1-ylphenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide?
N-(4-pyrrolidin-1-ylphenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide has a molecular weight of 394.57 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyrrolidin-1-ylphenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 18205229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).