(2S)-N-[[5-chloro-2-ethoxy-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide

C25H29ClFN3O2S — CID 152771252

IUPAC(2S)-N-[[5-chloro-2-ethoxy-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide
SMILESCCOc1nc(Cl)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(-c2ccccc2)cc1F
InChIInChI=1S/C25H29ClFN3O2S/c1-4-32-25-29-23(26)21(14-28-24(31)22(33)12-16(2)3)30(25)15-19-11-10-18(13-20(19)27)17-8-6-5-7-9-17/h5-11,13,16,22,33H,4,12,14-15H2,1-3H3,(H,28,31)/t22-/m0/s1
InChIKeyZKDVVSULXIIRFJ-QFIPXVFZSA-N
MW490.04 g/mol
LogP5.75
Rot. Bonds10

About (2S)-N-[[5-chloro-2-ethoxy-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide

(2S)-N-[[5-chloro-2-ethoxy-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide (PubChem CID 152771252) has the molecular formula C25H29ClFN3O2S and a molecular weight of 490.04 g/mol. Its IUPAC name is (2S)-N-[[5-chloro-2-ethoxy-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide.

Molecular Properties

Compound Name(2S)-N-[[5-chloro-2-ethoxy-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide
PubChem CID152771252
Molecular FormulaC25H29ClFN3O2S
Molecular Weight490.04 g/mol
Exact Mass489.17
IUPAC Name(2S)-N-[[5-chloro-2-ethoxy-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide
SMILESCCOc1nc(Cl)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(-c2ccccc2)cc1F
InChIInChI=1S/C25H29ClFN3O2S/c1-4-32-25-29-23(26)21(14-28-24(31)22(33)12-16(2)3)30(25)15-19-11-10-18(13-20(19)27)17-8-6-5-7-9-17/h5-11,13,16,22,33H,4,12,14-15H2,1-3H3,(H,28,31)/t22-/m0/s1
InChIKeyZKDVVSULXIIRFJ-QFIPXVFZSA-N
XLogP5.75
TPSA56.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.04
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[[2-ethoxy-5-ethyl-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide
CID 141327943
3-cyclopentyl-N-[[2-ethoxy-5-ethyl-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-2-sulfanylpropanamide
CID 118014505
(2S)-N-[[2-ethoxy-5-ethyl-3-[[2-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide
CID 141327941
2-[4-[[2-ethoxy-4-methyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
CID 87218622
2-[4-[[5-[[(3-cyclobutyl-2-sulfanylpropanoyl)amino]methyl]-2-ethoxy-4-ethylimidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
CID 87219179
2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
CID 71554066
tert-butyl 2-[4-[[5-(aminomethyl)-4-chloro-2-ethoxyimidazol-1-yl]methyl]-3-fluorophenyl]benzoate
CID 59830924
2-[4-[[2-ethoxy-4-ethyl-5-[[(5-methyl-2-oxo-3-sulfanylhexyl)amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 87218888
4-[[4-ethyl-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]-2-propylimidazol-1-yl]methyl]-2,3-difluorobenzoic acid
CID 91556819
2-(2,5-difluorophenyl)benzoic acid;(2S)-N-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methyl]-4-methyl-2-sulfanylpentanamide
CID 159646879
2-[4-[[2-ethoxy-5-[(4-fluorophenyl)-(1-sulfanylpropan-2-yl)carbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
CID 87218477
methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 87218783

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-chloro-2-ethoxy-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide?
The IUPAC name of (2S)-N-[[5-chloro-2-ethoxy-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide (CID 152771252) is (2S)-N-[[5-chloro-2-ethoxy-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide.
What is the SMILES notation for (2S)-N-[[5-chloro-2-ethoxy-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide?
The canonical SMILES for (2S)-N-[[5-chloro-2-ethoxy-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide is CCOc1nc(Cl)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(-c2ccccc2)cc1F.
What is the InChIKey of (2S)-N-[[5-chloro-2-ethoxy-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide?
The InChIKey is ZKDVVSULXIIRFJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29ClFN3O2S/c1-4-32-25-29-23(26)21(14-28-24(31)22(33)12-16(2)3)30(25)15-19-11-10-18(13-20(19)27)17-8-6-5-7-9-17/h5-11,13,16,22,33H,4,12,14-15H2,1-3H3,(H,28,31)/t22-/m0/s1.
What are the key properties of (2S)-N-[[5-chloro-2-ethoxy-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide?
(2S)-N-[[5-chloro-2-ethoxy-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide has a molecular weight of 490.04 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[5-chloro-2-ethoxy-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide is sourced from PubChem (CID 152771252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).