[1-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-yl] acetate

C26H31N3O4S — CID 12822179

IUPAC[1-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-yl] acetate
SMILESCC(=O)OC(CSc1ccc(C)cc1)CN1CCC(n2c(=O)n(C(C)=O)c3ccccc32)CC1
InChIInChI=1S/C26H31N3O4S/c1-18-8-10-23(11-9-18)34-17-22(33-20(3)31)16-27-14-12-21(13-15-27)29-25-7-5-4-6-24(25)28(19(2)30)26(29)32/h4-11,21-22H,12-17H2,1-3H3
InChIKeyNNGWFUIBQHYHLS-UHFFFAOYSA-N
MW481.62 g/mol
LogP4.13
Rot. Bonds7

About [1-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-yl] acetate

[1-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-yl] acetate (PubChem CID 12822179) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is [1-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-yl] acetate
PubChem CID12822179
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name[1-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-yl] acetate
SMILESCC(=O)OC(CSc1ccc(C)cc1)CN1CCC(n2c(=O)n(C(C)=O)c3ccccc32)CC1
InChIInChI=1S/C26H31N3O4S/c1-18-8-10-23(11-9-18)34-17-22(33-20(3)31)16-27-14-12-21(13-15-27)29-25-7-5-4-6-24(25)28(19(2)30)26(29)32/h4-11,21-22H,12-17H2,1-3H3
InChIKeyNNGWFUIBQHYHLS-UHFFFAOYSA-N
XLogP4.13
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-yl] acetate?
The IUPAC name of [1-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-yl] acetate (CID 12822179) is [1-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-yl] acetate.
What is the SMILES notation for [1-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-yl] acetate?
The canonical SMILES for [1-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-yl] acetate is CC(=O)OC(CSc1ccc(C)cc1)CN1CCC(n2c(=O)n(C(C)=O)c3ccccc32)CC1.
What is the InChIKey of [1-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-yl] acetate?
The InChIKey is NNGWFUIBQHYHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-18-8-10-23(11-9-18)34-17-22(33-20(3)31)16-27-14-12-21(13-15-27)29-25-7-5-4-6-24(25)28(19(2)30)26(29)32/h4-11,21-22H,12-17H2,1-3H3.
What are the key properties of [1-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-yl] acetate?
[1-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-yl] acetate has a molecular weight of 481.62 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-yl] acetate is sourced from PubChem (CID 12822179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).