3-[(2-piperidin-3-yl-3H-benzimidazol-5-yl)oxy]propanethioamide

C15H20N4OS — CID 84816445

IUPAC3-[(2-piperidin-3-yl-3H-benzimidazol-5-yl)oxy]propanethioamide
SMILESNC(=S)CCOc1ccc2nc(C3CCCNC3)[nH]c2c1
InChIInChI=1S/C15H20N4OS/c16-14(21)5-7-20-11-3-4-12-13(8-11)19-15(18-12)10-2-1-6-17-9-10/h3-4,8,10,17H,1-2,5-7,9H2,(H2,16,21)(H,18,19)
InChIKeyDVVMJTGJOPLCAF-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.08
Rot. Bonds5

About 3-[(2-piperidin-3-yl-3H-benzimidazol-5-yl)oxy]propanethioamide

3-[(2-piperidin-3-yl-3H-benzimidazol-5-yl)oxy]propanethioamide (PubChem CID 84816445) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-[(2-piperidin-3-yl-3H-benzimidazol-5-yl)oxy]propanethioamide.

Molecular Properties

Compound Name3-[(2-piperidin-3-yl-3H-benzimidazol-5-yl)oxy]propanethioamide
PubChem CID84816445
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name3-[(2-piperidin-3-yl-3H-benzimidazol-5-yl)oxy]propanethioamide
SMILESNC(=S)CCOc1ccc2nc(C3CCCNC3)[nH]c2c1
InChIInChI=1S/C15H20N4OS/c16-14(21)5-7-20-11-3-4-12-13(8-11)19-15(18-12)10-2-1-6-17-9-10/h3-4,8,10,17H,1-2,5-7,9H2,(H2,16,21)(H,18,19)
InChIKeyDVVMJTGJOPLCAF-UHFFFAOYSA-N
XLogP2.08
TPSA75.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2-piperidin-3-yl-3H-benzimidazol-5-yl)oxy]ethanethioamide
CID 84816446
3-[(2-piperidin-3-yl-3H-benzimidazol-5-yl)oxy]propan-1-ol
CID 84816442
6-ethoxy-2-piperidin-3-yl-1H-benzimidazole
CID 82331880
3-[(2-piperidin-3-yl-3H-benzimidazol-5-yl)oxy]propanenitrile
CID 84816437
6-methoxy-2-[(3R)-pyrrolidin-3-yl]-1H-benzimidazole
CID 129371343
2-piperidin-3-yl-3H-benzimidazole-5-carboxylic acid
CID 83424440
2-[(3S)-piperidin-3-yl]-1H-benzimidazole;dihydrochloride
CID 131870823
6-(piperazin-1-ylmethyl)-2-piperidin-3-yl-1H-benzimidazole
CID 83949259
2-cyclohexyl-6-pyrrolidin-3-yl-1H-benzimidazole
CID 82501973
N-(2-cyclobutyl-3H-benzimidazol-5-yl)piperidine-3-carboxamide
CID 119871952
2-cyclopropyl-6-(piperidin-3-ylmethyl)-1H-benzimidazole
CID 117391858
3-[3-(2-fluoroethoxy)phenyl]piperidine
CID 84688599

Frequently Asked Questions

What is the IUPAC name of 3-[(2-piperidin-3-yl-3H-benzimidazol-5-yl)oxy]propanethioamide?
The IUPAC name of 3-[(2-piperidin-3-yl-3H-benzimidazol-5-yl)oxy]propanethioamide (CID 84816445) is 3-[(2-piperidin-3-yl-3H-benzimidazol-5-yl)oxy]propanethioamide.
What is the SMILES notation for 3-[(2-piperidin-3-yl-3H-benzimidazol-5-yl)oxy]propanethioamide?
The canonical SMILES for 3-[(2-piperidin-3-yl-3H-benzimidazol-5-yl)oxy]propanethioamide is NC(=S)CCOc1ccc2nc(C3CCCNC3)[nH]c2c1.
What is the InChIKey of 3-[(2-piperidin-3-yl-3H-benzimidazol-5-yl)oxy]propanethioamide?
The InChIKey is DVVMJTGJOPLCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c16-14(21)5-7-20-11-3-4-12-13(8-11)19-15(18-12)10-2-1-6-17-9-10/h3-4,8,10,17H,1-2,5-7,9H2,(H2,16,21)(H,18,19).
What are the key properties of 3-[(2-piperidin-3-yl-3H-benzimidazol-5-yl)oxy]propanethioamide?
3-[(2-piperidin-3-yl-3H-benzimidazol-5-yl)oxy]propanethioamide has a molecular weight of 304.42 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-piperidin-3-yl-3H-benzimidazol-5-yl)oxy]propanethioamide is sourced from PubChem (CID 84816445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).