N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(6-chloroindol-1-yl)acetamide

C21H21ClN4OS — CID 118985744

IUPACN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(6-chloroindol-1-yl)acetamide
SMILESCSCCC(NC(=O)Cn1ccc2ccc(Cl)cc21)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H21ClN4OS/c1-28-11-9-18(21-24-16-4-2-3-5-17(16)25-21)23-20(27)13-26-10-8-14-6-7-15(22)12-19(14)26/h2-8,10,12,18H,9,11,13H2,1H3,(H,23,27)(H,24,25)
InChIKeyWTWINPYGRHDMBD-UHFFFAOYSA-N
MW412.95 g/mol
LogP4.78
Rot. Bonds7

About N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(6-chloroindol-1-yl)acetamide

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(6-chloroindol-1-yl)acetamide (PubChem CID 118985744) has the molecular formula C21H21ClN4OS and a molecular weight of 412.95 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(6-chloroindol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(6-chloroindol-1-yl)acetamide
PubChem CID118985744
Molecular FormulaC21H21ClN4OS
Molecular Weight412.95 g/mol
Exact Mass412.11
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(6-chloroindol-1-yl)acetamide
SMILESCSCCC(NC(=O)Cn1ccc2ccc(Cl)cc21)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H21ClN4OS/c1-28-11-9-18(21-24-16-4-2-3-5-17(16)25-21)23-20(27)13-26-10-8-14-6-7-15(22)12-19(14)26/h2-8,10,12,18H,9,11,13H2,1H3,(H,23,27)(H,24,25)
InChIKeyWTWINPYGRHDMBD-UHFFFAOYSA-N
XLogP4.78
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.95
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-indol-1-ylacetamide
CID 124627084
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-methylindole-6-carboxamide
CID 86207006
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 27260389
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 2089727
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
CID 46603847
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 3901778
3-acetamido-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 4878970
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-indol-1-ylacetamide
CID 86207491
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethylphenyl)acetamide
CID 4807149

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(6-chloroindol-1-yl)acetamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(6-chloroindol-1-yl)acetamide (CID 118985744) is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(6-chloroindol-1-yl)acetamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(6-chloroindol-1-yl)acetamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(6-chloroindol-1-yl)acetamide is CSCCC(NC(=O)Cn1ccc2ccc(Cl)cc21)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(6-chloroindol-1-yl)acetamide?
The InChIKey is WTWINPYGRHDMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS/c1-28-11-9-18(21-24-16-4-2-3-5-17(16)25-21)23-20(27)13-26-10-8-14-6-7-15(22)12-19(14)26/h2-8,10,12,18H,9,11,13H2,1H3,(H,23,27)(H,24,25).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(6-chloroindol-1-yl)acetamide?
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(6-chloroindol-1-yl)acetamide has a molecular weight of 412.95 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(6-chloroindol-1-yl)acetamide is sourced from PubChem (CID 118985744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).