2-[1-(3-methylbutyl)benzimidazol-2-yl]sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C19H28N4O3S2 — CID 33032009

IUPAC2-[1-(3-methylbutyl)benzimidazol-2-yl]sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCC(C)CCn1c(SCC(=O)N2CCN(S(C)(=O)=O)CC2)nc2ccccc21
InChIInChI=1S/C19H28N4O3S2/c1-15(2)8-9-23-17-7-5-4-6-16(17)20-19(23)27-14-18(24)21-10-12-22(13-11-21)28(3,25)26/h4-7,15H,8-14H2,1-3H3
InChIKeyMSGQRWQGLKNVRL-UHFFFAOYSA-N
MW424.59 g/mol
LogP2.28
Rot. Bonds7

About 2-[1-(3-methylbutyl)benzimidazol-2-yl]sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-[1-(3-methylbutyl)benzimidazol-2-yl]sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 33032009) has the molecular formula C19H28N4O3S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-[1-(3-methylbutyl)benzimidazol-2-yl]sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(3-methylbutyl)benzimidazol-2-yl]sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID33032009
Molecular FormulaC19H28N4O3S2
Molecular Weight424.59 g/mol
Exact Mass424.16
IUPAC Name2-[1-(3-methylbutyl)benzimidazol-2-yl]sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCC(C)CCn1c(SCC(=O)N2CCN(S(C)(=O)=O)CC2)nc2ccccc21
InChIInChI=1S/C19H28N4O3S2/c1-15(2)8-9-23-17-7-5-4-6-16(17)20-19(23)27-14-18(24)21-10-12-22(13-11-21)28(3,25)26/h4-7,15H,8-14H2,1-3H3
InChIKeyMSGQRWQGLKNVRL-UHFFFAOYSA-N
XLogP2.28
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
CID 112759939
3-(3-methylbutyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 16517277
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 861065
2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 3224716
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
CID 24567588
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868226
2-[1-(3-methylbutyl)benzimidazol-2-yl]sulfanyl-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 24580273
1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 78771129
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 9362571
2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-morpholin-4-ylethanone
CID 3224778
1-[2-(1-pentylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 4692366
N-[1-(furan-2-yl)ethyl]-2-[1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetamide
CID 42891361

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylbutyl)benzimidazol-2-yl]sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[1-(3-methylbutyl)benzimidazol-2-yl]sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 33032009) is 2-[1-(3-methylbutyl)benzimidazol-2-yl]sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(3-methylbutyl)benzimidazol-2-yl]sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[1-(3-methylbutyl)benzimidazol-2-yl]sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone is CC(C)CCn1c(SCC(=O)N2CCN(S(C)(=O)=O)CC2)nc2ccccc21.
What is the InChIKey of 2-[1-(3-methylbutyl)benzimidazol-2-yl]sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is MSGQRWQGLKNVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S2/c1-15(2)8-9-23-17-7-5-4-6-16(17)20-19(23)27-14-18(24)21-10-12-22(13-11-21)28(3,25)26/h4-7,15H,8-14H2,1-3H3.
What are the key properties of 2-[1-(3-methylbutyl)benzimidazol-2-yl]sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-[1-(3-methylbutyl)benzimidazol-2-yl]sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 424.59 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylbutyl)benzimidazol-2-yl]sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 33032009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).