3-(benzimidazol-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one

C19H27N5O4S — CID 46979953

IUPAC3-(benzimidazol-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one
SMILESCC(CC(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1)n1cnc2ccccc21
InChIInChI=1S/C19H27N5O4S/c1-16(24-15-20-17-4-2-3-5-18(17)24)14-19(25)21-6-8-22(9-7-21)29(26,27)23-10-12-28-13-11-23/h2-5,15-16H,6-14H2,1H3
InChIKeyDVSWIAMULKXKLU-UHFFFAOYSA-N
MW421.52 g/mol
LogP0.71
Rot. Bonds5

About 3-(benzimidazol-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one

3-(benzimidazol-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one (PubChem CID 46979953) has the molecular formula C19H27N5O4S and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one
PubChem CID46979953
Molecular FormulaC19H27N5O4S
Molecular Weight421.52 g/mol
Exact Mass421.18
IUPAC Name3-(benzimidazol-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one
SMILESCC(CC(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1)n1cnc2ccccc21
InChIInChI=1S/C19H27N5O4S/c1-16(24-15-20-17-4-2-3-5-18(17)24)14-19(25)21-6-8-22(9-7-21)29(26,27)23-10-12-28-13-11-23/h2-5,15-16H,6-14H2,1H3
InChIKeyDVSWIAMULKXKLU-UHFFFAOYSA-N
XLogP0.71
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one
CID 55940839
methyl 3-(benzimidazol-1-yl)butanoate
CID 43536389
2-(diethylamino)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-2-phenylethanone
CID 56540726
4-(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 55563618
1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-4-pyrrolidin-1-ylpentan-1-one
CID 46979836
3-(1-morpholin-4-ylpropan-2-yl)benzimidazole-5-carboxylic acid
CID 82773676
4-(benzimidazol-1-yl)pentan-2-ol
CID 64720389
1-butan-2-ylbenzimidazole;hydrochloride
CID 56832397
1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone
CID 2235310
2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 154923113
1-morpholin-4-yl-2-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone
CID 55515697
1-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone
CID 16996586

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one?
The IUPAC name of 3-(benzimidazol-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one (CID 46979953) is 3-(benzimidazol-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 3-(benzimidazol-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 3-(benzimidazol-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one is CC(CC(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1)n1cnc2ccccc21.
What is the InChIKey of 3-(benzimidazol-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one?
The InChIKey is DVSWIAMULKXKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4S/c1-16(24-15-20-17-4-2-3-5-18(17)24)14-19(25)21-6-8-22(9-7-21)29(26,27)23-10-12-28-13-11-23/h2-5,15-16H,6-14H2,1H3.
What are the key properties of 3-(benzimidazol-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one?
3-(benzimidazol-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one has a molecular weight of 421.52 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 46979953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).