tert-butyl 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetate

C19H27N3O2S — CID 69318913

IUPACtert-butyl 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(SCC2CCCNC2)nc2ccccc21
InChIInChI=1S/C19H27N3O2S/c1-19(2,3)24-17(23)12-22-16-9-5-4-8-15(16)21-18(22)25-13-14-7-6-10-20-11-14/h4-5,8-9,14,20H,6-7,10-13H2,1-3H3
InChIKeyAVGXFBQSAAZTTA-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.47
Rot. Bonds5

About tert-butyl 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetate

tert-butyl 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetate (PubChem CID 69318913) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is tert-butyl 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetate
PubChem CID69318913
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Nametert-butyl 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(SCC2CCCNC2)nc2ccccc21
InChIInChI=1S/C19H27N3O2S/c1-19(2,3)24-17(23)12-22-16-9-5-4-8-15(16)21-18(22)25-13-14-7-6-10-20-11-14/h4-5,8-9,14,20H,6-7,10-13H2,1-3H3
InChIKeyAVGXFBQSAAZTTA-UHFFFAOYSA-N
XLogP3.47
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(Benzylthio)-1H-benzimidazol-1-yl]acetic acid
CID 810847
(2-sec-Butylsulfanyl-benzoimidazol-1-yl)-acetic acid
CID 2772439
methyl [2-(benzylsulfanyl)-1H-benzimidazol-1-yl]acetate
CID 3849497
[2-(Ethylthio)-1H-benzimidazol-1-yl]acetic acid
CID 675052
(1-Ethyl-1H-benzoimidazol-2-ylsulfanyl)-acetic acid
CID 720898
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 16325561
2-[2-(Ethylthio)-1-benzimidazolyl]-1-(1-piperidinyl)ethanone
CID 650759
Ethyl 2-{[3,4-dihydropyrazino[1,2-A][1,3]benzimidazol-2(1H)-ylcarbothioyl]amino}acetate
CID 16193768
(2-Isobutylsulfanyl-benzoimidazol-1-yl)-acetic acid
CID 675036
{2-[(2-phenylethyl)sulfanyl]-1H-benzimidazol-1-yl}acetic acid
CID 810849
(2-Butylsulfanyl-benzoimidazol-1-yl)-acetic acid
CID 2772433
2-[2-(3-Phenylpropylsulfanyl)benzimidazol-1-yl]acetic acid
CID 11500800

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetate (CID 69318913) is tert-butyl 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetate is CC(C)(C)OC(=O)Cn1c(SCC2CCCNC2)nc2ccccc21.
What is the InChIKey of tert-butyl 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetate?
The InChIKey is AVGXFBQSAAZTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-19(2,3)24-17(23)12-22-16-9-5-4-8-15(16)21-18(22)25-13-14-7-6-10-20-11-14/h4-5,8-9,14,20H,6-7,10-13H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetate?
tert-butyl 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetate has a molecular weight of 361.51 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 69318913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).