N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-methylindole-6-carboxamide

C21H22N4OS — CID 86207006

IUPACN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-methylindole-6-carboxamide
SMILESCSCCC(NC(=O)c1ccc2ccn(C)c2c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H22N4OS/c1-25-11-9-14-7-8-15(13-19(14)25)21(26)24-18(10-12-27-2)20-22-16-5-3-4-6-17(16)23-20/h3-9,11,13,18H,10,12H2,1-2H3,(H,22,23)(H,24,26)
InChIKeyGXQWFXJZHWKMAW-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.28
Rot. Bonds6

About N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-methylindole-6-carboxamide

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-methylindole-6-carboxamide (PubChem CID 86207006) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-methylindole-6-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-methylindole-6-carboxamide
PubChem CID86207006
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-methylindole-6-carboxamide
SMILESCSCCC(NC(=O)c1ccc2ccn(C)c2c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H22N4OS/c1-25-11-9-14-7-8-15(13-19(14)25)21(26)24-18(10-12-27-2)20-22-16-5-3-4-6-17(16)23-20/h3-9,11,13,18H,10,12H2,1-2H3,(H,22,23)(H,24,26)
InChIKeyGXQWFXJZHWKMAW-UHFFFAOYSA-N
XLogP4.28
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-methylindole-6-carboxamide
CID 124847703
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-ethylbenzamide
CID 4807139
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide
CID 17406192
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-fluoropyridine-3-carboxamide
CID 99624790
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-fluoropyridine-3-carboxamide
CID 99624788
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-indol-1-ylacetamide
CID 124627084
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(methanesulfonamido)benzamide
CID 46560881
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(6-chloroindol-1-yl)acetamide
CID 118985744
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5,6-dichloropyridine-3-carboxamide
CID 2128440
3-(azepan-1-ylsulfonyl)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzamide
CID 2515814
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 5183848

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-methylindole-6-carboxamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-methylindole-6-carboxamide (CID 86207006) is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-methylindole-6-carboxamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-methylindole-6-carboxamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-methylindole-6-carboxamide is CSCCC(NC(=O)c1ccc2ccn(C)c2c1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-methylindole-6-carboxamide?
The InChIKey is GXQWFXJZHWKMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-25-11-9-14-7-8-15(13-19(14)25)21(26)24-18(10-12-27-2)20-22-16-5-3-4-6-17(16)23-20/h3-9,11,13,18H,10,12H2,1-2H3,(H,22,23)(H,24,26).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-methylindole-6-carboxamide?
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-methylindole-6-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 4.28, 6 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]-1-methylindole-6-carboxamide is sourced from PubChem (CID 86207006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).