2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone

C26H24N6O2S — CID 112813450

IUPAC2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
SMILESO=C(Cn1c(COc2ccccc2)nc2ccccc21)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C26H24N6O2S/c33-24(30-11-13-31(14-12-30)25-20-10-15-35-26(20)28-18-27-25)16-32-22-9-5-4-8-21(22)29-23(32)17-34-19-6-2-1-3-7-19/h1-10,15,18H,11-14,16-17H2
InChIKeyHWJKXAVMOGVLMX-UHFFFAOYSA-N
MW484.59 g/mol
LogP3.97
Rot. Bonds6

About 2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone

2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone (PubChem CID 112813450) has the molecular formula C26H24N6O2S and a molecular weight of 484.59 g/mol. Its IUPAC name is 2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
PubChem CID112813450
Molecular FormulaC26H24N6O2S
Molecular Weight484.59 g/mol
Exact Mass484.17
IUPAC Name2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
SMILESO=C(Cn1c(COc2ccccc2)nc2ccccc21)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C26H24N6O2S/c33-24(30-11-13-31(14-12-30)25-20-10-15-35-26(20)28-18-27-25)16-32-22-9-5-4-8-21(22)29-23(32)17-34-19-6-2-1-3-7-19/h1-10,15,18H,11-14,16-17H2
InChIKeyHWJKXAVMOGVLMX-UHFFFAOYSA-N
XLogP3.97
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 5184272
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814507
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814506
1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanone
CID 37334061
1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione
CID 112814562
2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814543
2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 119842582
2-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 16997962
2-[[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenoxy]methyl]benzonitrile
CID 112823901
1-(azepan-1-yl)-2-[2-(naphthalen-2-yloxymethyl)benzimidazol-1-yl]ethanone
CID 16999317
5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684892

Frequently Asked Questions

What is the IUPAC name of 2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone (CID 112813450) is 2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone is O=C(Cn1c(COc2ccccc2)nc2ccccc21)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of 2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
The InChIKey is HWJKXAVMOGVLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2S/c33-24(30-11-13-31(14-12-30)25-20-10-15-35-26(20)28-18-27-25)16-32-22-9-5-4-8-21(22)29-23(32)17-34-19-6-2-1-3-7-19/h1-10,15,18H,11-14,16-17H2.
What are the key properties of 2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone has a molecular weight of 484.59 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 112813450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).