2-[4-[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-methylacetamide

C22H25N5O2S — CID 78801357

IUPAC2-[4-[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCN(C(=O)c2ccccc2CSc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H25N5O2S/c1-23-20(28)14-26-10-12-27(13-11-26)21(29)17-7-3-2-6-16(17)15-30-22-24-18-8-4-5-9-19(18)25-22/h2-9H,10-15H2,1H3,(H,23,28)(H,24,25)
InChIKeyDZNWXYCZMOUZIL-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.36
Rot. Bonds6

About 2-[4-[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-methylacetamide

2-[4-[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-methylacetamide (PubChem CID 78801357) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[4-[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-methylacetamide
PubChem CID78801357
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name2-[4-[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCN(C(=O)c2ccccc2CSc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H25N5O2S/c1-23-20(28)14-26-10-12-27(13-11-26)21(29)17-7-3-2-6-16(17)15-30-22-24-18-8-4-5-9-19(18)25-22/h2-9H,10-15H2,1H3,(H,23,28)(H,24,25)
InChIKeyDZNWXYCZMOUZIL-UHFFFAOYSA-N
XLogP2.36
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112799561
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
CID 2484010
2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 25341486
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-dipropylbenzamide
CID 60520349
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide;dihydrochloride
CID 119446640
2-[4-(2-bromobenzoyl)piperazin-1-yl]-N-methylacetamide
CID 47110835
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(3-hydroxypropyl)benzamide
CID 78796351
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-bis(prop-2-enyl)benzamide
CID 112771435
N-(2-amino-2-ethylbutyl)-2-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide
CID 119641397
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(1-methoxypropan-2-yl)benzamide
CID 51144196
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 55991837
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
CID 28914466

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-methylacetamide (CID 78801357) is 2-[4-[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-methylacetamide is CNC(=O)CN1CCN(C(=O)c2ccccc2CSc2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[4-[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-methylacetamide?
The InChIKey is DZNWXYCZMOUZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-23-20(28)14-26-10-12-27(13-11-26)21(29)17-7-3-2-6-16(17)15-30-22-24-18-8-4-5-9-19(18)25-22/h2-9H,10-15H2,1H3,(H,23,28)(H,24,25).
What are the key properties of 2-[4-[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-methylacetamide?
2-[4-[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-methylacetamide has a molecular weight of 423.54 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 78801357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).