ethyl 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate

C22H31N3O3S — CID 11917568

IUPACethyl 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(S[C@@H](C)C(=O)N1[C@@H](C)CCC[C@@H]1C)n2CC
InChIInChI=1S/C22H31N3O3S/c1-6-24-19-12-11-17(21(27)28-7-2)13-18(19)23-22(24)29-16(5)20(26)25-14(3)9-8-10-15(25)4/h11-16H,6-10H2,1-5H3/t14-,15-,16-/m0/s1
InChIKeyWNEDYFGBRITASV-JYJNAYRXSA-N
MW417.58 g/mol
LogP4.50
Rot. Bonds6

About ethyl 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate

ethyl 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate (PubChem CID 11917568) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
PubChem CID11917568
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Nameethyl 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(S[C@@H](C)C(=O)N1[C@@H](C)CCC[C@@H]1C)n2CC
InChIInChI=1S/C22H31N3O3S/c1-6-24-19-12-11-17(21(27)28-7-2)13-18(19)23-22(24)29-16(5)20(26)25-14(3)9-8-10-15(25)4/h11-16H,6-10H2,1-5H3/t14-,15-,16-/m0/s1
InChIKeyWNEDYFGBRITASV-JYJNAYRXSA-N
XLogP4.50
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate (CID 11917568) is ethyl 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(S[C@@H](C)C(=O)N1[C@@H](C)CCC[C@@H]1C)n2CC.
What is the InChIKey of ethyl 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The InChIKey is WNEDYFGBRITASV-JYJNAYRXSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-6-24-19-12-11-17(21(27)28-7-2)13-18(19)23-22(24)29-16(5)20(26)25-14(3)9-8-10-15(25)4/h11-16H,6-10H2,1-5H3/t14-,15-,16-/m0/s1.
What are the key properties of ethyl 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
ethyl 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate has a molecular weight of 417.58 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate is sourced from PubChem (CID 11917568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).