3-[[3-(pyridin-2-ylsulfanylmethyl)anilino]methyl]benzamide

C20H19N3OS — CID 71913452

IUPAC3-[[3-(pyridin-2-ylsulfanylmethyl)anilino]methyl]benzamide
SMILESNC(=O)c1cccc(CNc2cccc(CSc3ccccn3)c2)c1
InChIInChI=1S/C20H19N3OS/c21-20(24)17-7-3-5-15(11-17)13-23-18-8-4-6-16(12-18)14-25-19-9-1-2-10-22-19/h1-12,23H,13-14H2,(H2,21,24)
InChIKeyRLBLHZRVZXOKKQ-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.08
Rot. Bonds7

About 3-[[3-(pyridin-2-ylsulfanylmethyl)anilino]methyl]benzamide

3-[[3-(pyridin-2-ylsulfanylmethyl)anilino]methyl]benzamide (PubChem CID 71913452) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-[[3-(pyridin-2-ylsulfanylmethyl)anilino]methyl]benzamide.

Molecular Properties

Compound Name3-[[3-(pyridin-2-ylsulfanylmethyl)anilino]methyl]benzamide
PubChem CID71913452
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name3-[[3-(pyridin-2-ylsulfanylmethyl)anilino]methyl]benzamide
SMILESNC(=O)c1cccc(CNc2cccc(CSc3ccccn3)c2)c1
InChIInChI=1S/C20H19N3OS/c21-20(24)17-7-3-5-15(11-17)13-23-18-8-4-6-16(12-18)14-25-19-9-1-2-10-22-19/h1-12,23H,13-14H2,(H2,21,24)
InChIKeyRLBLHZRVZXOKKQ-UHFFFAOYSA-N
XLogP4.08
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]acetate
CID 6920398
3-[(naphthalen-2-ylamino)methyl]benzamide
CID 43533069
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CID 47002665
3-(pyridin-4-ylmethylamino)benzamide
CID 28650520
1-[(3-propan-2-yloxyphenyl)methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554852
2-(2-fluorophenyl)sulfanyl-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide
CID 52803481
3-[(3,5-difluoroanilino)methyl]benzamide
CID 28584265
3-[(3,5-dichloroanilino)methyl]benzamide
CID 28576195
3-[[3-(trifluoromethyl)anilino]methyl]benzamide
CID 28571852
3-[(3-cyanoanilino)methyl]benzamide
CID 28580996
3-[[3-(difluoromethyl)phenyl]methylamino]benzamide
CID 115526018
3-[(4-tert-butylanilino)methyl]benzamide
CID 28572040

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(pyridin-2-ylsulfanylmethyl)anilino]methyl]benzamide?
The IUPAC name of 3-[[3-(pyridin-2-ylsulfanylmethyl)anilino]methyl]benzamide (CID 71913452) is 3-[[3-(pyridin-2-ylsulfanylmethyl)anilino]methyl]benzamide.
What is the SMILES notation for 3-[[3-(pyridin-2-ylsulfanylmethyl)anilino]methyl]benzamide?
The canonical SMILES for 3-[[3-(pyridin-2-ylsulfanylmethyl)anilino]methyl]benzamide is NC(=O)c1cccc(CNc2cccc(CSc3ccccn3)c2)c1.
What is the InChIKey of 3-[[3-(pyridin-2-ylsulfanylmethyl)anilino]methyl]benzamide?
The InChIKey is RLBLHZRVZXOKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c21-20(24)17-7-3-5-15(11-17)13-23-18-8-4-6-16(12-18)14-25-19-9-1-2-10-22-19/h1-12,23H,13-14H2,(H2,21,24).
What are the key properties of 3-[[3-(pyridin-2-ylsulfanylmethyl)anilino]methyl]benzamide?
3-[[3-(pyridin-2-ylsulfanylmethyl)anilino]methyl]benzamide has a molecular weight of 349.46 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(pyridin-2-ylsulfanylmethyl)anilino]methyl]benzamide is sourced from PubChem (CID 71913452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).