3-[3-[3-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]anilino]sulfanyl-4-methoxyphenyl]-N-methylbenzamide

C35H37N3O3S — CID 166697839

IUPAC3-[3-[3-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]anilino]sulfanyl-4-methoxyphenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(OC)c(SNc3cccc(CC4CCN(C(=O)c5cc(C)ccc5C)C4)c3)c2)c1
InChIInChI=1S/C35H37N3O3S/c1-23-11-12-24(2)31(17-23)35(40)38-16-15-26(22-38)18-25-7-5-10-30(19-25)37-42-33-21-28(13-14-32(33)41-4)27-8-6-9-29(20-27)34(39)36-3/h5-14,17,19-21,26,37H,15-16,18,22H2,1-4H3,(H,36,39)
InChIKeyGBRPJVZSMXVUGC-UHFFFAOYSA-N
MW579.77 g/mol
LogP7.16
Rot. Bonds9

About 3-[3-[3-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]anilino]sulfanyl-4-methoxyphenyl]-N-methylbenzamide

3-[3-[3-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]anilino]sulfanyl-4-methoxyphenyl]-N-methylbenzamide (PubChem CID 166697839) has the molecular formula C35H37N3O3S and a molecular weight of 579.77 g/mol. Its IUPAC name is 3-[3-[3-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]anilino]sulfanyl-4-methoxyphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[3-[3-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]anilino]sulfanyl-4-methoxyphenyl]-N-methylbenzamide
PubChem CID166697839
Molecular FormulaC35H37N3O3S
Molecular Weight579.77 g/mol
Exact Mass579.26
IUPAC Name3-[3-[3-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]anilino]sulfanyl-4-methoxyphenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(OC)c(SNc3cccc(CC4CCN(C(=O)c5cc(C)ccc5C)C4)c3)c2)c1
InChIInChI=1S/C35H37N3O3S/c1-23-11-12-24(2)31(17-23)35(40)38-16-15-26(22-38)18-25-7-5-10-30(19-25)37-42-33-21-28(13-14-32(33)41-4)27-8-6-9-29(20-27)34(39)36-3/h5-14,17,19-21,26,37H,15-16,18,22H2,1-4H3,(H,36,39)
InChIKeyGBRPJVZSMXVUGC-UHFFFAOYSA-N
XLogP7.16
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.77
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethylphenyl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97207529
3-[3-[[6-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
CID 151237350
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 80668159
[3-(aminomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 62504749
(2,5-dimethylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370766
(2,6-dimethoxyphenyl)-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166618521
[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone
CID 166614914
3-[[(3S)-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95727206
3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 111725009
3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111725008
[4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 80678390
(2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone
CID 166697905

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]anilino]sulfanyl-4-methoxyphenyl]-N-methylbenzamide?
The IUPAC name of 3-[3-[3-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]anilino]sulfanyl-4-methoxyphenyl]-N-methylbenzamide (CID 166697839) is 3-[3-[3-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]anilino]sulfanyl-4-methoxyphenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[3-[3-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]anilino]sulfanyl-4-methoxyphenyl]-N-methylbenzamide?
The canonical SMILES for 3-[3-[3-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]anilino]sulfanyl-4-methoxyphenyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc(OC)c(SNc3cccc(CC4CCN(C(=O)c5cc(C)ccc5C)C4)c3)c2)c1.
What is the InChIKey of 3-[3-[3-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]anilino]sulfanyl-4-methoxyphenyl]-N-methylbenzamide?
The InChIKey is GBRPJVZSMXVUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O3S/c1-23-11-12-24(2)31(17-23)35(40)38-16-15-26(22-38)18-25-7-5-10-30(19-25)37-42-33-21-28(13-14-32(33)41-4)27-8-6-9-29(20-27)34(39)36-3/h5-14,17,19-21,26,37H,15-16,18,22H2,1-4H3,(H,36,39).
What are the key properties of 3-[3-[3-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]anilino]sulfanyl-4-methoxyphenyl]-N-methylbenzamide?
3-[3-[3-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]anilino]sulfanyl-4-methoxyphenyl]-N-methylbenzamide has a molecular weight of 579.77 g/mol, XLogP of 7.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]anilino]sulfanyl-4-methoxyphenyl]-N-methylbenzamide is sourced from PubChem (CID 166697839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).