2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone

C16H21N3OS — CID 17413749

IUPAC2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)CSc2nc3ccccc3n2C)C1
InChIInChI=1S/C16H21N3OS/c1-12-6-5-9-19(10-12)15(20)11-21-16-17-13-7-3-4-8-14(13)18(16)2/h3-4,7-8,12H,5-6,9-11H2,1-2H3
InChIKeyQMCJNXSIHREZCG-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.92
Rot. Bonds3

About 2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone

2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 17413749) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID17413749
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)CSc2nc3ccccc3n2C)C1
InChIInChI=1S/C16H21N3OS/c1-12-6-5-9-19(10-12)15(20)11-21-16-17-13-7-3-4-8-14(13)18(16)2/h3-4,7-8,12H,5-6,9-11H2,1-2H3
InChIKeyQMCJNXSIHREZCG-UHFFFAOYSA-N
XLogP2.92
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 7421358
1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 78771129
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 9362571
N-cyclopropyl-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 3229854
2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 1470375
3-cyclohexyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 42968012
2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 9360878
3-(3-methoxypropyl)-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 7116539
1-[(3R)-3-methylpiperidin-1-yl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1374048
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 7690618
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 55029412
1-(3-methylpiperidin-1-yl)-2-phthalazin-1-ylsulfanylethanone
CID 134027362

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone (CID 17413749) is 2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone is CC1CCCN(C(=O)CSc2nc3ccccc3n2C)C1.
What is the InChIKey of 2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is QMCJNXSIHREZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-12-6-5-9-19(10-12)15(20)11-21-16-17-13-7-3-4-8-14(13)18(16)2/h3-4,7-8,12H,5-6,9-11H2,1-2H3.
What are the key properties of 2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone?
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 303.43 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 17413749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).