1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]ethanone

C25H23F2N5OS — CID 71656754

IUPAC1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]ethanone
SMILESCc1cc(-c2cn(CC(=O)N3CCc4nc(N)sc4CC3)c(-c3ccc(F)cc3)n2)ccc1F
InChIInChI=1S/C25H23F2N5OS/c1-15-12-17(4-7-19(15)27)21-13-32(24(29-21)16-2-5-18(26)6-3-16)14-23(33)31-10-8-20-22(9-11-31)34-25(28)30-20/h2-7,12-13H,8-11,14H2,1H3,(H2,28,30)
InChIKeyFTZGIEVXQUQMME-UHFFFAOYSA-N
MW479.56 g/mol
LogP4.47
Rot. Bonds4

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]ethanone

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]ethanone (PubChem CID 71656754) has the molecular formula C25H23F2N5OS and a molecular weight of 479.56 g/mol. Its IUPAC name is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]ethanone
PubChem CID71656754
Molecular FormulaC25H23F2N5OS
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC Name1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]ethanone
SMILESCc1cc(-c2cn(CC(=O)N3CCc4nc(N)sc4CC3)c(-c3ccc(F)cc3)n2)ccc1F
InChIInChI=1S/C25H23F2N5OS/c1-15-12-17(4-7-19(15)27)21-13-32(24(29-21)16-2-5-18(26)6-3-16)14-23(33)31-10-8-20-22(9-11-31)34-25(28)30-20/h2-7,12-13H,8-11,14H2,1H3,(H2,28,30)
InChIKeyFTZGIEVXQUQMME-UHFFFAOYSA-N
XLogP4.47
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]ethanone?
The IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]ethanone (CID 71656754) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]ethanone.
What is the SMILES notation for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]ethanone?
The canonical SMILES for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]ethanone is Cc1cc(-c2cn(CC(=O)N3CCc4nc(N)sc4CC3)c(-c3ccc(F)cc3)n2)ccc1F.
What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]ethanone?
The InChIKey is FTZGIEVXQUQMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5OS/c1-15-12-17(4-7-19(15)27)21-13-32(24(29-21)16-2-5-18(26)6-3-16)14-23(33)31-10-8-20-22(9-11-31)34-25(28)30-20/h2-7,12-13H,8-11,14H2,1H3,(H2,28,30).
What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]ethanone?
1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]ethanone has a molecular weight of 479.56 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]ethanone is sourced from PubChem (CID 71656754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).