(2S)-1-acetyl-4-[3-(1H-benzimidazol-2-yl)propanoyl]-N-methylpiperazine-2-carboxamide

C18H23N5O3 — CID 125008235

IUPAC(2S)-1-acetyl-4-[3-(1H-benzimidazol-2-yl)propanoyl]-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)CCc2nc3ccccc3[nH]2)CCN1C(C)=O
InChIInChI=1S/C18H23N5O3/c1-12(24)23-10-9-22(11-15(23)18(26)19-2)17(25)8-7-16-20-13-5-3-4-6-14(13)21-16/h3-6,15H,7-11H2,1-2H3,(H,19,26)(H,20,21)/t15-/m0/s1
InChIKeyUTOHHTWOIYIYCT-HNNXBMFYSA-N
MW357.41 g/mol
LogP0.30
Rot. Bonds4

About (2S)-1-acetyl-4-[3-(1H-benzimidazol-2-yl)propanoyl]-N-methylpiperazine-2-carboxamide

(2S)-1-acetyl-4-[3-(1H-benzimidazol-2-yl)propanoyl]-N-methylpiperazine-2-carboxamide (PubChem CID 125008235) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2S)-1-acetyl-4-[3-(1H-benzimidazol-2-yl)propanoyl]-N-methylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-4-[3-(1H-benzimidazol-2-yl)propanoyl]-N-methylpiperazine-2-carboxamide
PubChem CID125008235
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name(2S)-1-acetyl-4-[3-(1H-benzimidazol-2-yl)propanoyl]-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)CCc2nc3ccccc3[nH]2)CCN1C(C)=O
InChIInChI=1S/C18H23N5O3/c1-12(24)23-10-9-22(11-15(23)18(26)19-2)17(25)8-7-16-20-13-5-3-4-6-14(13)21-16/h3-6,15H,7-11H2,1-2H3,(H,19,26)(H,20,21)/t15-/m0/s1
InChIKeyUTOHHTWOIYIYCT-HNNXBMFYSA-N
XLogP0.30
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-benzimidazol-2-yl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 154735503
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
1-[3-(1H-benzimidazol-2-yl)propanoyl]pyrrolidine-3-sulfonamide
CID 154738785
3-(1H-benzimidazol-2-yl)-1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one
CID 154568485
3-(1H-benzimidazol-2-yl)-1-(4-benzylpiperazin-1-yl)propan-1-one
CID 17446698
ethyl (3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidine-3-carboxylate
CID 40512693
N-[(4S,5S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide
CID 110158831
(3R)-1-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-methylpiperidine-1,3-dicarboxamide
CID 99584356
1-acetyl-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-4-carboxamide
CID 110741848
4-(1H-benzimidazol-2-yl)-1-(2-methylmorpholin-4-yl)butan-1-one
CID 46411383
3-(1H-benzimidazol-2-yl)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
CID 91766723
3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 72937446

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-4-[3-(1H-benzimidazol-2-yl)propanoyl]-N-methylpiperazine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-4-[3-(1H-benzimidazol-2-yl)propanoyl]-N-methylpiperazine-2-carboxamide (CID 125008235) is (2S)-1-acetyl-4-[3-(1H-benzimidazol-2-yl)propanoyl]-N-methylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-4-[3-(1H-benzimidazol-2-yl)propanoyl]-N-methylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-4-[3-(1H-benzimidazol-2-yl)propanoyl]-N-methylpiperazine-2-carboxamide is CNC(=O)[C@@H]1CN(C(=O)CCc2nc3ccccc3[nH]2)CCN1C(C)=O.
What is the InChIKey of (2S)-1-acetyl-4-[3-(1H-benzimidazol-2-yl)propanoyl]-N-methylpiperazine-2-carboxamide?
The InChIKey is UTOHHTWOIYIYCT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-12(24)23-10-9-22(11-15(23)18(26)19-2)17(25)8-7-16-20-13-5-3-4-6-14(13)21-16/h3-6,15H,7-11H2,1-2H3,(H,19,26)(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-1-acetyl-4-[3-(1H-benzimidazol-2-yl)propanoyl]-N-methylpiperazine-2-carboxamide?
(2S)-1-acetyl-4-[3-(1H-benzimidazol-2-yl)propanoyl]-N-methylpiperazine-2-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-4-[3-(1H-benzimidazol-2-yl)propanoyl]-N-methylpiperazine-2-carboxamide is sourced from PubChem (CID 125008235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).