[2-(piperidin-1-ylmethyl)-1H-thieno[3,4-d]imidazol-4-yl] acetate

C13H17N3O2S — CID 175286579

IUPAC[2-(piperidin-1-ylmethyl)-1H-thieno[3,4-d]imidazol-4-yl] acetate
SMILESCC(=O)Oc1scc2[nH]c(CN3CCCCC3)nc12
InChIInChI=1S/C13H17N3O2S/c1-9(17)18-13-12-10(8-19-13)14-11(15-12)7-16-5-3-2-4-6-16/h8H,2-7H2,1H3,(H,14,15)
InChIKeyVKZOISJORZYPOE-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.54
Rot. Bonds3

About [2-(piperidin-1-ylmethyl)-1H-thieno[3,4-d]imidazol-4-yl] acetate

[2-(piperidin-1-ylmethyl)-1H-thieno[3,4-d]imidazol-4-yl] acetate (PubChem CID 175286579) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is [2-(piperidin-1-ylmethyl)-1H-thieno[3,4-d]imidazol-4-yl] acetate.

Molecular Properties

Compound Name[2-(piperidin-1-ylmethyl)-1H-thieno[3,4-d]imidazol-4-yl] acetate
PubChem CID175286579
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name[2-(piperidin-1-ylmethyl)-1H-thieno[3,4-d]imidazol-4-yl] acetate
SMILESCC(=O)Oc1scc2[nH]c(CN3CCCCC3)nc12
InChIInChI=1S/C13H17N3O2S/c1-9(17)18-13-12-10(8-19-13)14-11(15-12)7-16-5-3-2-4-6-16/h8H,2-7H2,1H3,(H,14,15)
InChIKeyVKZOISJORZYPOE-UHFFFAOYSA-N
XLogP2.54
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(piperidin-1-ylmethyl)-1H-benzimidazol-4-amine;trihydrochloride
CID 17336814
1-[4-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 50950126
2-(piperidin-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135496263
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
5,6-difluoro-2-(piperidin-1-ylmethyl)-1H-benzimidazole
CID 82336660
molecular hydrogen;4,5,6-trimethyl-2-[[4-[(4,5,6-trimethyl-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1H-benzimidazole
CID 158153397
2-(1,4-diazepan-1-ylmethyl)-4,6-dimethyl-1H-benzimidazole
CID 82946850
6,8-dibromo-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135781280
5-(4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017897
2,2-dimethyl-N-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]methyl]propanamide
CID 110368584
2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784587
2-(1,4-diazepan-1-ylmethyl)-4,6-difluoro-1H-benzimidazole
CID 81449105

Frequently Asked Questions

What is the IUPAC name of [2-(piperidin-1-ylmethyl)-1H-thieno[3,4-d]imidazol-4-yl] acetate?
The IUPAC name of [2-(piperidin-1-ylmethyl)-1H-thieno[3,4-d]imidazol-4-yl] acetate (CID 175286579) is [2-(piperidin-1-ylmethyl)-1H-thieno[3,4-d]imidazol-4-yl] acetate.
What is the SMILES notation for [2-(piperidin-1-ylmethyl)-1H-thieno[3,4-d]imidazol-4-yl] acetate?
The canonical SMILES for [2-(piperidin-1-ylmethyl)-1H-thieno[3,4-d]imidazol-4-yl] acetate is CC(=O)Oc1scc2[nH]c(CN3CCCCC3)nc12.
What is the InChIKey of [2-(piperidin-1-ylmethyl)-1H-thieno[3,4-d]imidazol-4-yl] acetate?
The InChIKey is VKZOISJORZYPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-9(17)18-13-12-10(8-19-13)14-11(15-12)7-16-5-3-2-4-6-16/h8H,2-7H2,1H3,(H,14,15).
What are the key properties of [2-(piperidin-1-ylmethyl)-1H-thieno[3,4-d]imidazol-4-yl] acetate?
[2-(piperidin-1-ylmethyl)-1H-thieno[3,4-d]imidazol-4-yl] acetate has a molecular weight of 279.36 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(piperidin-1-ylmethyl)-1H-thieno[3,4-d]imidazol-4-yl] acetate is sourced from PubChem (CID 175286579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).