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

C20H24N4OS — CID 86907323

IUPAC2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
SMILESCC(SCC(=O)NCc1ccc(N(C)C)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H24N4OS/c1-14(20-22-17-6-4-5-7-18(17)23-20)26-13-19(25)21-12-15-8-10-16(11-9-15)24(2)3/h4-11,14H,12-13H2,1-3H3,(H,21,25)(H,22,23)
InChIKeyPVDCPAODPAJHKL-UHFFFAOYSA-N
MW368.51 g/mol
LogP3.74
Rot. Bonds7

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

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide (PubChem CID 86907323) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
PubChem CID86907323
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
SMILESCC(SCC(=O)NCc1ccc(N(C)C)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H24N4OS/c1-14(20-22-17-6-4-5-7-18(17)23-20)26-13-19(25)21-12-15-8-10-16(11-9-15)24(2)3/h4-11,14H,12-13H2,1-3H3,(H,21,25)(H,22,23)
InChIKeyPVDCPAODPAJHKL-UHFFFAOYSA-N
XLogP3.74
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
CID 78806733
2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-ethylacetamide
CID 78815916
4-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]butanoic acid
CID 119352431
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-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 112794659
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111560551
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 112790575
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(ethylaminomethyl)phenyl]acetamide
CID 119439314
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 84830739

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide (CID 86907323) is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide is CC(SCC(=O)NCc1ccc(N(C)C)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The InChIKey is PVDCPAODPAJHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-14(20-22-17-6-4-5-7-18(17)23-20)26-13-19(25)21-12-15-8-10-16(11-9-15)24(2)3/h4-11,14H,12-13H2,1-3H3,(H,21,25)(H,22,23).
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide has a molecular weight of 368.51 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide is sourced from PubChem (CID 86907323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).