ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate

C19H27N3O4S2 — CID 40685208

IUPACethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1CC
InChIInChI=1S/C19H27N3O4S2/c1-3-22-17-9-8-15(28(24,25)21-10-6-5-7-11-21)12-16(17)20-18(22)13-27-14-19(23)26-4-2/h8-9,12H,3-7,10-11,13-14H2,1-2H3
InChIKeyZXGVNTFANFPQKY-UHFFFAOYSA-N
MW425.58 g/mol
LogP3.03
Rot. Bonds8

About ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate

ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate (PubChem CID 40685208) has the molecular formula C19H27N3O4S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate
PubChem CID40685208
Molecular FormulaC19H27N3O4S2
Molecular Weight425.58 g/mol
Exact Mass425.14
IUPAC Nameethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1CC
InChIInChI=1S/C19H27N3O4S2/c1-3-22-17-9-8-15(28(24,25)21-10-6-5-7-11-21)12-16(17)20-18(22)13-27-14-19(23)26-4-2/h8-9,12H,3-7,10-11,13-14H2,1-2H3
InChIKeyZXGVNTFANFPQKY-UHFFFAOYSA-N
XLogP3.03
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate with MolForge

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Related Compounds

(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate
CID 16540772
1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 24600478
(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500465
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 17449106
1-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]piperidine-2-carboxamide
CID 42914016
2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 41432042
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N,N-dimethylacetamide
CID 7625078
N-carbamoyl-2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 16514893
methyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate
CID 37475473
4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine
CID 56524886
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate
CID 7765982
ethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate
CID 43002313

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate (CID 40685208) is ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate is CCOC(=O)CSCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1CC.
What is the InChIKey of ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate?
The InChIKey is ZXGVNTFANFPQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S2/c1-3-22-17-9-8-15(28(24,25)21-10-6-5-7-11-21)12-16(17)20-18(22)13-27-14-19(23)26-4-2/h8-9,12H,3-7,10-11,13-14H2,1-2H3.
What are the key properties of ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate?
ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate has a molecular weight of 425.58 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate is sourced from PubChem (CID 40685208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).