(3S)-3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide

C21H22FN3OS — CID 97275937

IUPAC(3S)-3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide
SMILESCSc1ncc(CNC(=O)C[C@@H](c2ccccc2)c2ccccc2F)n1C
InChIInChI=1S/C21H22FN3OS/c1-25-16(14-24-21(25)27-2)13-23-20(26)12-18(15-8-4-3-5-9-15)17-10-6-7-11-19(17)22/h3-11,14,18H,12-13H2,1-2H3,(H,23,26)/t18-/m0/s1
InChIKeyPIHJDNXDFXWXBI-SFHVURJKSA-N
MW383.49 g/mol
LogP4.12
Rot. Bonds7

About (3S)-3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide

(3S)-3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide (PubChem CID 97275937) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is (3S)-3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide
PubChem CID97275937
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name(3S)-3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide
SMILESCSc1ncc(CNC(=O)C[C@@H](c2ccccc2)c2ccccc2F)n1C
InChIInChI=1S/C21H22FN3OS/c1-25-16(14-24-21(25)27-2)13-23-20(26)12-18(15-8-4-3-5-9-15)17-10-6-7-11-19(17)22/h3-11,14,18H,12-13H2,1-2H3,(H,23,26)/t18-/m0/s1
InChIKeyPIHJDNXDFXWXBI-SFHVURJKSA-N
XLogP4.12
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]acetamide
CID 10450926
N-[(4-fluorophenyl)methyl]-2-(1-phenylimidazol-2-yl)sulfanylacetamide
CID 866687
UR-PG55B
CID 25150704
4-(5-Methylimidazol-1-yl)-2,2-diphenylbutanamide
CID 44296897
N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-3-propylimidazol-4-yl]-2-pyridinyl]acetamide
CID 11014483
4-(4-Methylimidazol-1-yl)-2,2-diphenylbutanamide
CID 44296911
N-[4-(2-methylsulfanyl-4-phenylimidazol-1-yl)phenyl]acetamide
CID 853540
N-(4-ethylphenyl)-2-[1-(4-fluorophenyl)imidazol-2-yl]sulfanylacetamide
CID 3489973
N-(3-(2,3-dihydroimidazo[2,1-b]thiazol-6-yl)phenyl)-2-(4-fluorophenyl)acetamide
CID 7151250
N-[2-(1H-imidazol-5-yl)ethyl]-4,4-diphenylbutanamide
CID 10472023
3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide
CID 25149240
3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide
CID 25149607

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide?
The IUPAC name of (3S)-3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide (CID 97275937) is (3S)-3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide.
What is the SMILES notation for (3S)-3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide?
The canonical SMILES for (3S)-3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide is CSc1ncc(CNC(=O)C[C@@H](c2ccccc2)c2ccccc2F)n1C.
What is the InChIKey of (3S)-3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide?
The InChIKey is PIHJDNXDFXWXBI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-25-16(14-24-21(25)27-2)13-23-20(26)12-18(15-8-4-3-5-9-15)17-10-6-7-11-19(17)22/h3-11,14,18H,12-13H2,1-2H3,(H,23,26)/t18-/m0/s1.
What are the key properties of (3S)-3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide?
(3S)-3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide has a molecular weight of 383.49 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 97275937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).