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

C20H21N3OS — CID 39082665

IUPAC3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide
SMILESCn1ccnc1SCc1cccc(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C20H21N3OS/c1-23-13-12-22-20(23)25-15-17-8-5-9-18(14-17)19(24)21-11-10-16-6-3-2-4-7-16/h2-9,12-14H,10-11,15H2,1H3,(H,21,24)
InChIKeyIONOEEHVPJMRKK-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.68
Rot. Bonds7

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

3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide (PubChem CID 39082665) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide
PubChem CID39082665
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide
SMILESCn1ccnc1SCc1cccc(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C20H21N3OS/c1-23-13-12-22-20(23)25-15-17-8-5-9-18(14-17)19(24)21-11-10-16-6-3-2-4-7-16/h2-9,12-14H,10-11,15H2,1H3,(H,21,24)
InChIKeyIONOEEHVPJMRKK-UHFFFAOYSA-N
XLogP3.68
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-methyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
CID 39074569
3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylmethoxycyclopentyl)benzamide
CID 71846698
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 39074574
N-(2-phenylethyl)-3-(pyrazol-1-ylmethyl)benzamide
CID 35764030
3-acetamido-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzamide
CID 39969916
N-(cyanomethyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-propylbenzamide
CID 51102696
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 39074526
(E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 109375641
N-[2-(cyclohexen-1-yl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
CID 39082781
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 39074479
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanamine
CID 43530165
4-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide
CID 39082778

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide?
The IUPAC name of 3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide (CID 39082665) is 3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide is Cn1ccnc1SCc1cccc(C(=O)NCCc2ccccc2)c1.
What is the InChIKey of 3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide?
The InChIKey is IONOEEHVPJMRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-23-13-12-22-20(23)25-15-17-8-5-9-18(14-17)19(24)21-11-10-16-6-3-2-4-7-16/h2-9,12-14H,10-11,15H2,1H3,(H,21,24).
What are the key properties of 3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide?
3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide has a molecular weight of 351.48 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 39082665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).