2-(1H-benzimidazol-2-ylsulfinyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide

C23H28N4O3S2 — CID 139687826

IUPAC2-(1H-benzimidazol-2-ylsulfinyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
SMILESO=C(CS(=O)c1nc2ccccc2[nH]1)N/C=C\CCOc1csc(CN2CCCCC2)c1
InChIInChI=1S/C23H28N4O3S2/c28-22(17-32(29)23-25-20-8-2-3-9-21(20)26-23)24-10-4-7-13-30-18-14-19(31-16-18)15-27-11-5-1-6-12-27/h2-4,8-10,14,16H,1,5-7,11-13,15,17H2,(H,24,28)(H,25,26)/b10-4-
InChIKeyZINNCWNXEKCCCD-WMZJFQQLSA-N
MW472.64 g/mol
LogP3.82
Rot. Bonds10

About 2-(1H-benzimidazol-2-ylsulfinyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide

2-(1H-benzimidazol-2-ylsulfinyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide (PubChem CID 139687826) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfinyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfinyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
PubChem CID139687826
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC Name2-(1H-benzimidazol-2-ylsulfinyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
SMILESO=C(CS(=O)c1nc2ccccc2[nH]1)N/C=C\CCOc1csc(CN2CCCCC2)c1
InChIInChI=1S/C23H28N4O3S2/c28-22(17-32(29)23-25-20-8-2-3-9-21(20)26-23)24-10-4-7-13-30-18-14-19(31-16-18)15-27-11-5-1-6-12-27/h2-4,8-10,14,16H,1,5-7,11-13,15,17H2,(H,24,28)(H,25,26)/b10-4-
InChIKeyZINNCWNXEKCCCD-WMZJFQQLSA-N
XLogP3.82
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfinyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfinyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide (CID 139687826) is 2-(1H-benzimidazol-2-ylsulfinyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfinyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfinyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide is O=C(CS(=O)c1nc2ccccc2[nH]1)N/C=C\CCOc1csc(CN2CCCCC2)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfinyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide?
The InChIKey is ZINNCWNXEKCCCD-WMZJFQQLSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c28-22(17-32(29)23-25-20-8-2-3-9-21(20)26-23)24-10-4-7-13-30-18-14-19(31-16-18)15-27-11-5-1-6-12-27/h2-4,8-10,14,16H,1,5-7,11-13,15,17H2,(H,24,28)(H,25,26)/b10-4-.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfinyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide?
2-(1H-benzimidazol-2-ylsulfinyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide has a molecular weight of 472.64 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfinyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide is sourced from PubChem (CID 139687826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).