2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide

C18H23F3N4O3S2 — CID 4826957

IUPAC2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCn1c(SCC(=O)NCC(F)(F)F)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C18H23F3N4O3S2/c1-2-25-15-7-6-13(30(27,28)24-8-4-3-5-9-24)10-14(15)23-17(25)29-11-16(26)22-12-18(19,20)21/h6-7,10H,2-5,8-9,11-12H2,1H3,(H,22,26)
InChIKeyWVMYUDJTOSFIQX-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.00
Rot. Bonds7

About 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide

2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 4826957) has the molecular formula C18H23F3N4O3S2 and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID4826957
Molecular FormulaC18H23F3N4O3S2
Molecular Weight464.54 g/mol
Exact Mass464.12
IUPAC Name2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCn1c(SCC(=O)NCC(F)(F)F)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C18H23F3N4O3S2/c1-2-25-15-7-6-13(30(27,28)24-8-4-3-5-9-24)10-14(15)23-17(25)29-11-16(26)22-12-18(19,20)21/h6-7,10H,2-5,8-9,11-12H2,1H3,(H,22,26)
InChIKeyWVMYUDJTOSFIQX-UHFFFAOYSA-N
XLogP3.00
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-carbamoyl-2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 16514893
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 17449106
N-(2,6-difluorophenyl)-2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 16514918
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 16514875
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N,N-dimethylacetamide
CID 7625078
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 16514877
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone
CID 17391703
N-cyclohexyl-3-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanylpropanamide
CID 55481888
N-cyclooctyl-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 46787462
3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 37067199
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide
CID 16510150
N-(3,5-dimethylphenyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 16510205

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (CID 4826957) is 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is CCn1c(SCC(=O)NCC(F)(F)F)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is WVMYUDJTOSFIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O3S2/c1-2-25-15-7-6-13(30(27,28)24-8-4-3-5-9-24)10-14(15)23-17(25)29-11-16(26)22-12-18(19,20)21/h6-7,10H,2-5,8-9,11-12H2,1H3,(H,22,26).
What are the key properties of 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 464.54 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 4826957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).