3-cyclopentyl-N-[[2-ethoxy-5-ethyl-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-2-sulfanylpropanamide

C29H36FN3O2S — CID 118014505

IUPAC3-cyclopentyl-N-[[2-ethoxy-5-ethyl-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-2-sulfanylpropanamide
SMILESCCOc1nc(CC)c(CNC(=O)C(S)CC2CCCC2)n1Cc1ccc(-c2ccccc2)cc1F
InChIInChI=1S/C29H36FN3O2S/c1-3-25-26(18-31-28(34)27(36)16-20-10-8-9-11-20)33(29(32-25)35-4-2)19-23-15-14-22(17-24(23)30)21-12-6-5-7-13-21/h5-7,12-15,17,20,27,36H,3-4,8-11,16,18-19H2,1-2H3,(H,31,34)
InChIKeyZSNOGNMJZGKDJA-UHFFFAOYSA-N
MW509.69 g/mol
LogP6.19
Rot. Bonds11

About 3-cyclopentyl-N-[[2-ethoxy-5-ethyl-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-2-sulfanylpropanamide

3-cyclopentyl-N-[[2-ethoxy-5-ethyl-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-2-sulfanylpropanamide (PubChem CID 118014505) has the molecular formula C29H36FN3O2S and a molecular weight of 509.69 g/mol. Its IUPAC name is 3-cyclopentyl-N-[[2-ethoxy-5-ethyl-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-2-sulfanylpropanamide.

Molecular Properties

Compound Name3-cyclopentyl-N-[[2-ethoxy-5-ethyl-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-2-sulfanylpropanamide
PubChem CID118014505
Molecular FormulaC29H36FN3O2S
Molecular Weight509.69 g/mol
Exact Mass509.25
IUPAC Name3-cyclopentyl-N-[[2-ethoxy-5-ethyl-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-2-sulfanylpropanamide
SMILESCCOc1nc(CC)c(CNC(=O)C(S)CC2CCCC2)n1Cc1ccc(-c2ccccc2)cc1F
InChIInChI=1S/C29H36FN3O2S/c1-3-25-26(18-31-28(34)27(36)16-20-10-8-9-11-20)33(29(32-25)35-4-2)19-23-15-14-22(17-24(23)30)21-12-6-5-7-13-21/h5-7,12-15,17,20,27,36H,3-4,8-11,16,18-19H2,1-2H3,(H,31,34)
InChIKeyZSNOGNMJZGKDJA-UHFFFAOYSA-N
XLogP6.19
TPSA56.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[[2-ethoxy-5-ethyl-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-2-sulfanylpropanamide?
The IUPAC name of 3-cyclopentyl-N-[[2-ethoxy-5-ethyl-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-2-sulfanylpropanamide (CID 118014505) is 3-cyclopentyl-N-[[2-ethoxy-5-ethyl-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-2-sulfanylpropanamide.
What is the SMILES notation for 3-cyclopentyl-N-[[2-ethoxy-5-ethyl-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-2-sulfanylpropanamide?
The canonical SMILES for 3-cyclopentyl-N-[[2-ethoxy-5-ethyl-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-2-sulfanylpropanamide is CCOc1nc(CC)c(CNC(=O)C(S)CC2CCCC2)n1Cc1ccc(-c2ccccc2)cc1F.
What is the InChIKey of 3-cyclopentyl-N-[[2-ethoxy-5-ethyl-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-2-sulfanylpropanamide?
The InChIKey is ZSNOGNMJZGKDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O2S/c1-3-25-26(18-31-28(34)27(36)16-20-10-8-9-11-20)33(29(32-25)35-4-2)19-23-15-14-22(17-24(23)30)21-12-6-5-7-13-21/h5-7,12-15,17,20,27,36H,3-4,8-11,16,18-19H2,1-2H3,(H,31,34).
What are the key properties of 3-cyclopentyl-N-[[2-ethoxy-5-ethyl-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-2-sulfanylpropanamide?
3-cyclopentyl-N-[[2-ethoxy-5-ethyl-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-2-sulfanylpropanamide has a molecular weight of 509.69 g/mol, XLogP of 6.19, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[[2-ethoxy-5-ethyl-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-2-sulfanylpropanamide is sourced from PubChem (CID 118014505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).