2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide

C23H26N6OS — CID 78806733

IUPAC2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
SMILESCC(SCC(=O)Nc1ccnn1Cc1ccc(N(C)C)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H26N6OS/c1-16(23-25-19-6-4-5-7-20(19)26-23)31-15-22(30)27-21-12-13-24-29(21)14-17-8-10-18(11-9-17)28(2)3/h4-13,16H,14-15H2,1-3H3,(H,25,26)(H,27,30)
InChIKeyDWCWLYOOMLQDNK-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.31
Rot. Bonds8

About 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide (PubChem CID 78806733) has the molecular formula C23H26N6OS and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
PubChem CID78806733
Molecular FormulaC23H26N6OS
Molecular Weight434.57 g/mol
Exact Mass434.19
IUPAC Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
SMILESCC(SCC(=O)Nc1ccnn1Cc1ccc(N(C)C)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H26N6OS/c1-16(23-25-19-6-4-5-7-20(19)26-23)31-15-22(30)27-21-12-13-24-29(21)14-17-8-10-18(11-9-17)28(2)3/h4-13,16H,14-15H2,1-3H3,(H,25,26)(H,27,30)
InChIKeyDWCWLYOOMLQDNK-UHFFFAOYSA-N
XLogP4.31
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 86907323
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide
CID 86906709
2-(1H-benzimidazol-2-ylsulfanyl)-N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 86913497
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 84830739
2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide
CID 9260769
2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 25347930
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 112794844
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(ethylaminomethyl)phenyl]acetamide
CID 119439314
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]acetamide
CID 112767461
(2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid
CID 119369735
2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
CID 78806526
2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-chloro-2-methylphenyl)acetamide
CID 8780199

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide (CID 78806733) is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide is CC(SCC(=O)Nc1ccnn1Cc1ccc(N(C)C)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide?
The InChIKey is DWCWLYOOMLQDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS/c1-16(23-25-19-6-4-5-7-20(19)26-23)31-15-22(30)27-21-12-13-24-29(21)14-17-8-10-18(11-9-17)28(2)3/h4-13,16H,14-15H2,1-3H3,(H,25,26)(H,27,30).
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide?
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide has a molecular weight of 434.57 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 78806733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).