1-[(4R)-4-[[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]methyl]azepan-1-yl]ethanone

C23H25FN4OS — CID 129387128

IUPAC1-[(4R)-4-[[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]methyl]azepan-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](Cc2cccc(Nc3ncc(-c4ccc(F)cc4)s3)n2)CC1
InChIInChI=1S/C23H25FN4OS/c1-16(29)28-12-3-4-17(11-13-28)14-20-5-2-6-22(26-20)27-23-25-15-21(30-23)18-7-9-19(24)10-8-18/h2,5-10,15,17H,3-4,11-14H2,1H3,(H,25,26,27)/t17-/m1/s1
InChIKeyVIKLLSZAJAHRLE-QGZVFWFLSA-N
MW424.55 g/mol
LogP5.28
Rot. Bonds5

About 1-[(4R)-4-[[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]methyl]azepan-1-yl]ethanone

1-[(4R)-4-[[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]methyl]azepan-1-yl]ethanone (PubChem CID 129387128) has the molecular formula C23H25FN4OS and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-[(4R)-4-[[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]methyl]azepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-4-[[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]methyl]azepan-1-yl]ethanone
PubChem CID129387128
Molecular FormulaC23H25FN4OS
Molecular Weight424.55 g/mol
Exact Mass424.17
IUPAC Name1-[(4R)-4-[[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]methyl]azepan-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](Cc2cccc(Nc3ncc(-c4ccc(F)cc4)s3)n2)CC1
InChIInChI=1S/C23H25FN4OS/c1-16(29)28-12-3-4-17(11-13-28)14-20-5-2-6-22(26-20)27-23-25-15-21(30-23)18-7-9-19(24)10-8-18/h2,5-10,15,17H,3-4,11-14H2,1H3,(H,25,26,27)/t17-/m1/s1
InChIKeyVIKLLSZAJAHRLE-QGZVFWFLSA-N
XLogP5.28
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]methyl]azepan-1-yl]ethanone?
The IUPAC name of 1-[(4R)-4-[[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]methyl]azepan-1-yl]ethanone (CID 129387128) is 1-[(4R)-4-[[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]methyl]azepan-1-yl]ethanone.
What is the SMILES notation for 1-[(4R)-4-[[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]methyl]azepan-1-yl]ethanone?
The canonical SMILES for 1-[(4R)-4-[[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]methyl]azepan-1-yl]ethanone is CC(=O)N1CCC[C@@H](Cc2cccc(Nc3ncc(-c4ccc(F)cc4)s3)n2)CC1.
What is the InChIKey of 1-[(4R)-4-[[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]methyl]azepan-1-yl]ethanone?
The InChIKey is VIKLLSZAJAHRLE-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25FN4OS/c1-16(29)28-12-3-4-17(11-13-28)14-20-5-2-6-22(26-20)27-23-25-15-21(30-23)18-7-9-19(24)10-8-18/h2,5-10,15,17H,3-4,11-14H2,1H3,(H,25,26,27)/t17-/m1/s1.
What are the key properties of 1-[(4R)-4-[[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]methyl]azepan-1-yl]ethanone?
1-[(4R)-4-[[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]methyl]azepan-1-yl]ethanone has a molecular weight of 424.55 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]methyl]azepan-1-yl]ethanone is sourced from PubChem (CID 129387128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).