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

C23H28N4O2S2 — CID 139687897

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
SMILESO=C(CSc1nc2ccccc2[nH]1)N/C=C\CCOc1csc(CN2CCCCC2)c1
InChIInChI=1S/C23H28N4O2S2/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/h2-4,8-10,14,16H,1,5-7,11-13,15,17H2,(H,24,28)(H,25,26)/b10-4-
InChIKeyPVVDRPOEIRLAFI-WMZJFQQLSA-N
MW456.64 g/mol
LogP4.80
Rot. Bonds10

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

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide (PubChem CID 139687897) has the molecular formula C23H28N4O2S2 and a molecular weight of 456.64 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
PubChem CID139687897
Molecular FormulaC23H28N4O2S2
Molecular Weight456.64 g/mol
Exact Mass456.17
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
SMILESO=C(CSc1nc2ccccc2[nH]1)N/C=C\CCOc1csc(CN2CCCCC2)c1
InChIInChI=1S/C23H28N4O2S2/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/h2-4,8-10,14,16H,1,5-7,11-13,15,17H2,(H,24,28)(H,25,26)/b10-4-
InChIKeyPVVDRPOEIRLAFI-WMZJFQQLSA-N
XLogP4.80
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 54.80
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-ylsulfinyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
CID 139687826
2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]acetamide
CID 139687902
2-[(2-methoxyphenyl)methylsulfanyl]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
CID 139687827
4-(benzylcarbamothioylamino)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
CID 139686620
N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]-4-(2-thiophen-2-ylethylcarbamothioylamino)butanamide
CID 139686600
4-[(4-chlorophenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
CID 139686572
2-(1H-benzimidazol-2-ylsulfanyl)-1-cyclohexylethanone
CID 113341185
2-(1H-benzimidazol-2-ylsulfanyl)-N-(cyclohexylideneamino)acetamide
CID 680651
N-(1H-benzimidazol-2-ylmethyl)-2-(1H-benzimidazol-2-ylsulfanyl)acetamide
CID 21008859
2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole;hydrochloride
CID 126475917
2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 18201005
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide
CID 4520418

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide (CID 139687897) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide is O=C(CSc1nc2ccccc2[nH]1)N/C=C\CCOc1csc(CN2CCCCC2)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide?
The InChIKey is PVVDRPOEIRLAFI-WMZJFQQLSA-N. The full InChI is InChI=1S/C23H28N4O2S2/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/h2-4,8-10,14,16H,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-ylsulfanyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide has a molecular weight of 456.64 g/mol, XLogP of 4.80, 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-ylsulfanyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide is sourced from PubChem (CID 139687897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).