2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

C25H29FN4O3S2 — CID 3212441

IUPAC2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCCCCn1c(-c2ccc(F)cc2)cnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C25H29FN4O3S2/c1-2-3-16-30-23(19-6-8-20(26)9-7-19)17-27-25(30)34-18-24(31)28-21-10-12-22(13-11-21)35(32,33)29-14-4-5-15-29/h6-13,17H,2-5,14-16,18H2,1H3,(H,28,31)
InChIKeyHHOHFEANPUYMOQ-UHFFFAOYSA-N
MW516.66 g/mol
LogP5.00
Rot. Bonds10

About 2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 3212441) has the molecular formula C25H29FN4O3S2 and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID3212441
Molecular FormulaC25H29FN4O3S2
Molecular Weight516.66 g/mol
Exact Mass516.17
IUPAC Name2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCCCCn1c(-c2ccc(F)cc2)cnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C25H29FN4O3S2/c1-2-3-16-30-23(19-6-8-20(26)9-7-19)17-27-25(30)34-18-24(31)28-21-10-12-22(13-11-21)35(32,33)29-14-4-5-15-29/h6-13,17H,2-5,14-16,18H2,1H3,(H,28,31)
InChIKeyHHOHFEANPUYMOQ-UHFFFAOYSA-N
XLogP5.00
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 3212441) is 2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is CCCCn1c(-c2ccc(F)cc2)cnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is HHOHFEANPUYMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3S2/c1-2-3-16-30-23(19-6-8-20(26)9-7-19)17-27-25(30)34-18-24(31)28-21-10-12-22(13-11-21)35(32,33)29-14-4-5-15-29/h6-13,17H,2-5,14-16,18H2,1H3,(H,28,31).
What are the key properties of 2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 516.66 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 3212441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).