N-(1-benzylpyrrolidin-3-yl)-2-(3-methoxyphenyl)sulfanyl-N-methylacetamide

C21H26N2O2S — CID 131901045

IUPACN-(1-benzylpyrrolidin-3-yl)-2-(3-methoxyphenyl)sulfanyl-N-methylacetamide
SMILESCOc1cccc(SCC(=O)N(C)C2CCN(Cc3ccccc3)C2)c1
InChIInChI=1S/C21H26N2O2S/c1-22(21(24)16-26-20-10-6-9-19(13-20)25-2)18-11-12-23(15-18)14-17-7-4-3-5-8-17/h3-10,13,18H,11-12,14-16H2,1-2H3
InChIKeyJNIJXTWCQLQRAP-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.52
Rot. Bonds7

About N-(1-benzylpyrrolidin-3-yl)-2-(3-methoxyphenyl)sulfanyl-N-methylacetamide

N-(1-benzylpyrrolidin-3-yl)-2-(3-methoxyphenyl)sulfanyl-N-methylacetamide (PubChem CID 131901045) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-2-(3-methoxyphenyl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-2-(3-methoxyphenyl)sulfanyl-N-methylacetamide
PubChem CID131901045
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-2-(3-methoxyphenyl)sulfanyl-N-methylacetamide
SMILESCOc1cccc(SCC(=O)N(C)C2CCN(Cc3ccccc3)C2)c1
InChIInChI=1S/C21H26N2O2S/c1-22(21(24)16-26-20-10-6-9-19(13-20)25-2)18-11-12-23(15-18)14-17-7-4-3-5-8-17/h3-10,13,18H,11-12,14-16H2,1-2H3
InChIKeyJNIJXTWCQLQRAP-UHFFFAOYSA-N
XLogP3.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxyphenyl)sulfanyl-N-methyl-N-piperidin-4-ylacetamide
CID 119444007
N-(1-benzylpiperidin-4-yl)-N-(3-methoxyphenyl)-3-methylbutanamide
CID 46047800
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23906308
4-methoxy-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-phenylbenzamide
CID 46047925
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918664
1-[(3-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-4-carboxamide
CID 43920642
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
CID 126477231
4-chloro-1-[(3-methoxyphenyl)methyl]piperidine
CID 63389704
N-benzyl-1-[(4-methoxyphenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid
CID 2910855
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
N-(1-benzylpiperidin-4-yl)-N-methylcarbamoyl chloride
CID 82379735
3-amino-N-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride
CID 119878325

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-2-(3-methoxyphenyl)sulfanyl-N-methylacetamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-2-(3-methoxyphenyl)sulfanyl-N-methylacetamide (CID 131901045) is N-(1-benzylpyrrolidin-3-yl)-2-(3-methoxyphenyl)sulfanyl-N-methylacetamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-2-(3-methoxyphenyl)sulfanyl-N-methylacetamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-2-(3-methoxyphenyl)sulfanyl-N-methylacetamide is COc1cccc(SCC(=O)N(C)C2CCN(Cc3ccccc3)C2)c1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-2-(3-methoxyphenyl)sulfanyl-N-methylacetamide?
The InChIKey is JNIJXTWCQLQRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-22(21(24)16-26-20-10-6-9-19(13-20)25-2)18-11-12-23(15-18)14-17-7-4-3-5-8-17/h3-10,13,18H,11-12,14-16H2,1-2H3.
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-2-(3-methoxyphenyl)sulfanyl-N-methylacetamide?
N-(1-benzylpyrrolidin-3-yl)-2-(3-methoxyphenyl)sulfanyl-N-methylacetamide has a molecular weight of 370.52 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-2-(3-methoxyphenyl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 131901045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).