2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]acetamide

C23H30N4O2S2 — CID 139687902

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]acetamide
SMILESO=C(CSc1nc2ccccc2[nH]1)NCCCCOc1csc(CN2CCCCC2)c1
InChIInChI=1S/C23H30N4O2S2/c28-22(17-31-23-25-20-8-2-3-9-21(20)26-23)24-10-4-7-13-29-18-14-19(30-16-18)15-27-11-5-1-6-12-27/h2-3,8-9,14,16H,1,4-7,10-13,15,17H2,(H,24,28)(H,25,26)
InChIKeyPWPUUDQSKUIVCA-UHFFFAOYSA-N
MW458.65 g/mol
LogP4.68
Rot. Bonds11

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]acetamide (PubChem CID 139687902) has the molecular formula C23H30N4O2S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]acetamide
PubChem CID139687902
Molecular FormulaC23H30N4O2S2
Molecular Weight458.65 g/mol
Exact Mass458.18
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]acetamide
SMILESO=C(CSc1nc2ccccc2[nH]1)NCCCCOc1csc(CN2CCCCC2)c1
InChIInChI=1S/C23H30N4O2S2/c28-22(17-31-23-25-20-8-2-3-9-21(20)26-23)24-10-4-7-13-29-18-14-19(30-16-18)15-27-11-5-1-6-12-27/h2-3,8-9,14,16H,1,4-7,10-13,15,17H2,(H,24,28)(H,25,26)
InChIKeyPWPUUDQSKUIVCA-UHFFFAOYSA-N
XLogP4.68
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 54.68
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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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
CID 139687897
2-(1H-benzimidazol-2-ylsulfinyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
CID 139687826
1-(2-phenylethyl)-3-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]thiourea
CID 139686614
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide
CID 4520418
N-[2-(1-adamantyloxy)ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide
CID 7326937
4-(furan-2-ylcarbamothioylamino)-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide
CID 139686583
2-(1H-benzimidazol-2-ylsulfanyl)-1-cyclohexylethanone
CID 113341185
N-(1H-benzimidazol-2-ylmethyl)-2-(1H-benzimidazol-2-ylsulfanyl)acetamide
CID 21008859
4-(benzylcarbamothioylamino)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
CID 139686620
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide
CID 24681455
N-(1-adamantylmethyl)-2-(1H-benzimidazol-2-ylsulfanyl)acetamide
CID 3498003
2-(1H-benzimidazol-2-ylsulfanyl)-N-(cyclohexylideneamino)acetamide
CID 680651

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]acetamide (CID 139687902) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]acetamide is O=C(CSc1nc2ccccc2[nH]1)NCCCCOc1csc(CN2CCCCC2)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]acetamide?
The InChIKey is PWPUUDQSKUIVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S2/c28-22(17-31-23-25-20-8-2-3-9-21(20)26-23)24-10-4-7-13-29-18-14-19(30-16-18)15-27-11-5-1-6-12-27/h2-3,8-9,14,16H,1,4-7,10-13,15,17H2,(H,24,28)(H,25,26).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]acetamide has a molecular weight of 458.65 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]acetamide is sourced from PubChem (CID 139687902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).