methyl 1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate

C22H23N3O3S — CID 17455806

IUPACmethyl 1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2nc3ccccc3n2-c2ccccc2)CC1
InChIInChI=1S/C22H23N3O3S/c1-28-21(27)16-11-13-24(14-12-16)20(26)15-29-22-23-18-9-5-6-10-19(18)25(22)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3
InChIKeyYFUCMJYZBDRRRO-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.53
Rot. Bonds5

About methyl 1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate

methyl 1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate (PubChem CID 17455806) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is methyl 1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
PubChem CID17455806
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Namemethyl 1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2nc3ccccc3n2-c2ccccc2)CC1
InChIInChI=1S/C22H23N3O3S/c1-28-21(27)16-11-13-24(14-12-16)20(26)15-29-22-23-18-9-5-6-10-19(18)25(22)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3
InChIKeyYFUCMJYZBDRRRO-UHFFFAOYSA-N
XLogP3.53
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 17476695
methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 7246530
methyl 1-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 42374981
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 4881241
ethyl 1-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 5221721
1-(2-ethylpiperidin-1-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylethanone
CID 4303296
methyl 2-[(2S)-3-oxo-1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperazin-2-yl]acetate
CID 41114977
1-[2-(1-pentylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 4692366
N-(dicyclopropylmethyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 30906594
ethyl 1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]piperidine-4-carboxylate
CID 18100440
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 9362571
1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 78771129

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate (CID 17455806) is methyl 1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CSc2nc3ccccc3n2-c2ccccc2)CC1.
What is the InChIKey of methyl 1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate?
The InChIKey is YFUCMJYZBDRRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-28-21(27)16-11-13-24(14-12-16)20(26)15-29-22-23-18-9-5-6-10-19(18)25(22)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3.
What are the key properties of methyl 1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate?
methyl 1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 17455806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).