2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-morpholin-4-ylethanone

C22H30N4O3S — CID 3224778

IUPAC2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-morpholin-4-ylethanone
SMILESCC1CC(C)CN(C(=O)CSc2nc3ccccc3n2CC(=O)N2CCOCC2)C1
InChIInChI=1S/C22H30N4O3S/c1-16-11-17(2)13-25(12-16)21(28)15-30-22-23-18-5-3-4-6-19(18)26(22)14-20(27)24-7-9-29-10-8-24/h3-6,16-17H,7-15H2,1-2H3
InChIKeyLPMXAIUIVUOVMN-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.49
Rot. Bonds5

About 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-morpholin-4-ylethanone

2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-morpholin-4-ylethanone (PubChem CID 3224778) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-morpholin-4-ylethanone
PubChem CID3224778
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-morpholin-4-ylethanone
SMILESCC1CC(C)CN(C(=O)CSc2nc3ccccc3n2CC(=O)N2CCOCC2)C1
InChIInChI=1S/C22H30N4O3S/c1-16-11-17(2)13-25(12-16)21(28)15-30-22-23-18-5-3-4-6-19(18)26(22)14-20(27)24-7-9-29-10-8-24/h3-6,16-17H,7-15H2,1-2H3
InChIKeyLPMXAIUIVUOVMN-UHFFFAOYSA-N
XLogP2.49
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-morpholin-4-ylethanone with MolForge

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Related Compounds

2-(2-methylsulfanylbenzimidazol-1-yl)-1-morpholin-4-ylethanone
CID 601048
N-cyclopropyl-2-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]sulfanylacetamide
CID 3224772
N-(2,6-diethylphenyl)-2-[1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide
CID 1440840
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]ethanone
CID 1440597
2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 3224716
N-cyclopropyl-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 3229854
2-[1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(3-ethylphenyl)acetamide
CID 1441005
2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[3-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
CID 99669402
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-morpholin-4-ylethanone
CID 3949436
1-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone
CID 16996586
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 861065
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 4881241

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-morpholin-4-ylethanone (CID 3224778) is 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-morpholin-4-ylethanone is CC1CC(C)CN(C(=O)CSc2nc3ccccc3n2CC(=O)N2CCOCC2)C1.
What is the InChIKey of 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is LPMXAIUIVUOVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-16-11-17(2)13-25(12-16)21(28)15-30-22-23-18-5-3-4-6-19(18)26(22)14-20(27)24-7-9-29-10-8-24/h3-6,16-17H,7-15H2,1-2H3.
What are the key properties of 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-morpholin-4-ylethanone?
2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 430.57 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 3224778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).