2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone

C18H19F2N5O4S2 — CID 55532814

IUPAC2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CSc2nc3cc(F)c(F)cc3[nH]2)CC1
InChIInChI=1S/C18H19F2N5O4S2/c1-10-17(11(2)29-23-10)31(27,28)25-5-3-24(4-6-25)16(26)9-30-18-21-14-7-12(19)13(20)8-15(14)22-18/h7-8H,3-6,9H2,1-2H3,(H,21,22)
InChIKeyBUTFUVGYMTUGGH-UHFFFAOYSA-N
MW471.51 g/mol
LogP2.07
Rot. Bonds5

About 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone

2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone (PubChem CID 55532814) has the molecular formula C18H19F2N5O4S2 and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
PubChem CID55532814
Molecular FormulaC18H19F2N5O4S2
Molecular Weight471.51 g/mol
Exact Mass471.08
IUPAC Name2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CSc2nc3cc(F)c(F)cc3[nH]2)CC1
InChIInChI=1S/C18H19F2N5O4S2/c1-10-17(11(2)29-23-10)31(27,28)25-5-3-24(4-6-25)16(26)9-30-18-21-14-7-12(19)13(20)8-15(14)22-18/h7-8H,3-6,9H2,1-2H3,(H,21,22)
InChIKeyBUTFUVGYMTUGGH-UHFFFAOYSA-N
XLogP2.07
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(2,4-difluorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 18093106
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 9151130
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 24571751
2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 34121992
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2508425
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24602030
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]butan-1-one
CID 17455988
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16506603
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 3345472
3-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119694733
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 9150948
2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 34122078

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone (CID 55532814) is 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone is Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CSc2nc3cc(F)c(F)cc3[nH]2)CC1.
What is the InChIKey of 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone?
The InChIKey is BUTFUVGYMTUGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O4S2/c1-10-17(11(2)29-23-10)31(27,28)25-5-3-24(4-6-25)16(26)9-30-18-21-14-7-12(19)13(20)8-15(14)22-18/h7-8H,3-6,9H2,1-2H3,(H,21,22).
What are the key properties of 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone?
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone has a molecular weight of 471.51 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55532814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).