2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole

C19H27N3O4S2 — CID 7625087

IUPAC2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole
SMILESCCn1c(SC[C@H]2CCOCO2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C19H27N3O4S2/c1-2-22-18-7-6-16(28(23,24)21-9-4-3-5-10-21)12-17(18)20-19(22)27-13-15-8-11-25-14-26-15/h6-7,12,15H,2-5,8-11,13-14H2,1H3/t15-/m1/s1
InChIKeyVOAHVVQKVNACGI-OAHLLOKOSA-N
MW425.58 g/mol
LogP3.09
Rot. Bonds6

About 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole

2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole (PubChem CID 7625087) has the molecular formula C19H27N3O4S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole.

Molecular Properties

Compound Name2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole
PubChem CID7625087
Molecular FormulaC19H27N3O4S2
Molecular Weight425.58 g/mol
Exact Mass425.14
IUPAC Name2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole
SMILESCCn1c(SC[C@H]2CCOCO2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C19H27N3O4S2/c1-2-22-18-7-6-16(28(23,24)21-9-4-3-5-10-21)12-17(18)20-19(22)27-13-15-8-11-25-14-26-15/h6-7,12,15H,2-5,8-11,13-14H2,1H3/t15-/m1/s1
InChIKeyVOAHVVQKVNACGI-OAHLLOKOSA-N
XLogP3.09
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole with MolForge

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Related Compounds

2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 17449106
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CID 7625078
N-cyclooctyl-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 46787462
N-cyclohexyl-3-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanylpropanamide
CID 55481888
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone
CID 17391703
4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine
CID 7506967
N-carbamoyl-2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 16514893
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 16514875
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 5122309
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 4826957
4-[1-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 18776446
4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 16510123

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole?
The IUPAC name of 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole (CID 7625087) is 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole.
What is the SMILES notation for 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole?
The canonical SMILES for 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole is CCn1c(SC[C@H]2CCOCO2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole?
The InChIKey is VOAHVVQKVNACGI-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27N3O4S2/c1-2-22-18-7-6-16(28(23,24)21-9-4-3-5-10-21)12-17(18)20-19(22)27-13-15-8-11-25-14-26-15/h6-7,12,15H,2-5,8-11,13-14H2,1H3/t15-/m1/s1.
What are the key properties of 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole?
2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole has a molecular weight of 425.58 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole is sourced from PubChem (CID 7625087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).