N-benzyl-N-methyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide

C20H21N3OS — CID 39074569

IUPACN-benzyl-N-methyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
SMILESCN(Cc1ccccc1)C(=O)c1cccc(CSc2nccn2C)c1
InChIInChI=1S/C20H21N3OS/c1-22-12-11-21-20(22)25-15-17-9-6-10-18(13-17)19(24)23(2)14-16-7-4-3-5-8-16/h3-13H,14-15H2,1-2H3
InChIKeyZAIMVUCTAGCIQK-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.98
Rot. Bonds6

About N-benzyl-N-methyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide

N-benzyl-N-methyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide (PubChem CID 39074569) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is N-benzyl-N-methyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
PubChem CID39074569
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC NameN-benzyl-N-methyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
SMILESCN(Cc1ccccc1)C(=O)c1cccc(CSc2nccn2C)c1
InChIInChI=1S/C20H21N3OS/c1-22-12-11-21-20(22)25-15-17-9-6-10-18(13-17)19(24)23(2)14-16-7-4-3-5-8-16/h3-13H,14-15H2,1-2H3
InChIKeyZAIMVUCTAGCIQK-UHFFFAOYSA-N
XLogP3.98
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 39082665
N-(cyanomethyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-propylbenzamide
CID 51102696
(E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 109375641
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 39074574
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 39074526
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 39074479
N-[(3-chlorophenyl)methyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18226924
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanamine
CID 43530165
3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylmethoxycyclopentyl)benzamide
CID 71846698
N,N-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 75505415
N-benzyl-3-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
CID 46146667
N-(3-aminopropyl)-N-benzyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 120649588

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-benzyl-N-methyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide (CID 39074569) is N-benzyl-N-methyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-benzyl-N-methyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-benzyl-N-methyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide is CN(Cc1ccccc1)C(=O)c1cccc(CSc2nccn2C)c1.
What is the InChIKey of N-benzyl-N-methyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide?
The InChIKey is ZAIMVUCTAGCIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-22-12-11-21-20(22)25-15-17-9-6-10-18(13-17)19(24)23(2)14-16-7-4-3-5-8-16/h3-13H,14-15H2,1-2H3.
What are the key properties of N-benzyl-N-methyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide?
N-benzyl-N-methyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide has a molecular weight of 351.48 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 39074569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).