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

C25H30FN5OS — CID 71656750

IUPAC1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]ethanone
SMILESCc1cc(-c2cn(CC(=O)N3CCc4nc(N)sc4CC3)c(C3CCCCC3)n2)ccc1F
InChIInChI=1S/C25H30FN5OS/c1-16-13-18(7-8-19(16)26)21-14-31(24(28-21)17-5-3-2-4-6-17)15-23(32)30-11-9-20-22(10-12-30)33-25(27)29-20/h7-8,13-14,17H,2-6,9-12,15H2,1H3,(H2,27,29)
InChIKeyUNYMHUUCIULLGF-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.71
Rot. Bonds4

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

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]ethanone (PubChem CID 71656750) has the molecular formula C25H30FN5OS and a molecular weight of 467.61 g/mol. Its IUPAC name is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)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-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]ethanone
PubChem CID71656750
Molecular FormulaC25H30FN5OS
Molecular Weight467.61 g/mol
Exact Mass467.22
IUPAC Name1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]ethanone
SMILESCc1cc(-c2cn(CC(=O)N3CCc4nc(N)sc4CC3)c(C3CCCCC3)n2)ccc1F
InChIInChI=1S/C25H30FN5OS/c1-16-13-18(7-8-19(16)26)21-14-31(24(28-21)17-5-3-2-4-6-17)15-23(32)30-11-9-20-22(10-12-30)33-25(27)29-20/h7-8,13-14,17H,2-6,9-12,15H2,1H3,(H2,27,29)
InChIKeyUNYMHUUCIULLGF-UHFFFAOYSA-N
XLogP4.71
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.71
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-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)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-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]ethanone (CID 71656750) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)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-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)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-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]ethanone is Cc1cc(-c2cn(CC(=O)N3CCc4nc(N)sc4CC3)c(C3CCCCC3)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-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]ethanone?
The InChIKey is UNYMHUUCIULLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5OS/c1-16-13-18(7-8-19(16)26)21-14-31(24(28-21)17-5-3-2-4-6-17)15-23(32)30-11-9-20-22(10-12-30)33-25(27)29-20/h7-8,13-14,17H,2-6,9-12,15H2,1H3,(H2,27,29).
What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]ethanone?
1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]ethanone has a molecular weight of 467.61 g/mol, XLogP of 4.71, 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-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]ethanone is sourced from PubChem (CID 71656750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).