N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-3-pentan-3-ylimidazol-4-yl]-2-pyridinyl]acetamide

C22H25FN4OS — CID 52948960

IUPACN-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-3-pentan-3-ylimidazol-4-yl]-2-pyridinyl]acetamide
SMILESCCC(CC)n1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1
InChIInChI=1S/C22H25FN4OS/c1-5-18(6-2)27-21(16-11-12-24-19(13-16)25-14(3)28)20(26-22(27)29-4)15-7-9-17(23)10-8-15/h7-13,18H,5-6H2,1-4H3,(H,24,25,28)
InChIKeyBLOLSRPMQCVGGX-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.79
Rot. Bonds7

About N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-3-pentan-3-ylimidazol-4-yl]-2-pyridinyl]acetamide

N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-3-pentan-3-ylimidazol-4-yl]-2-pyridinyl]acetamide (PubChem CID 52948960) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-3-pentan-3-ylimidazol-4-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-3-pentan-3-ylimidazol-4-yl]-2-pyridinyl]acetamide
PubChem CID52948960
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC NameN-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-3-pentan-3-ylimidazol-4-yl]-2-pyridinyl]acetamide
SMILESCCC(CC)n1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1
InChIInChI=1S/C22H25FN4OS/c1-5-18(6-2)27-21(16-11-12-24-19(13-16)25-14(3)28)20(26-22(27)29-4)15-7-9-17(23)10-8-15/h7-13,18H,5-6H2,1-4H3,(H,24,25,28)
InChIKeyBLOLSRPMQCVGGX-UHFFFAOYSA-N
XLogP5.79
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-3-pentan-3-ylimidazol-4-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-3-pentan-3-ylimidazol-4-yl]-2-pyridinyl]acetamide (CID 52948960) is N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-3-pentan-3-ylimidazol-4-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-3-pentan-3-ylimidazol-4-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-3-pentan-3-ylimidazol-4-yl]-2-pyridinyl]acetamide is CCC(CC)n1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1.
What is the InChIKey of N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-3-pentan-3-ylimidazol-4-yl]-2-pyridinyl]acetamide?
The InChIKey is BLOLSRPMQCVGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-5-18(6-2)27-21(16-11-12-24-19(13-16)25-14(3)28)20(26-22(27)29-4)15-7-9-17(23)10-8-15/h7-13,18H,5-6H2,1-4H3,(H,24,25,28).
What are the key properties of N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-3-pentan-3-ylimidazol-4-yl]-2-pyridinyl]acetamide?
N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-3-pentan-3-ylimidazol-4-yl]-2-pyridinyl]acetamide has a molecular weight of 412.53 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-3-pentan-3-ylimidazol-4-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 52948960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).