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

C26H31FN4OS — CID 71656752

IUPAC2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
SMILESCc1nc2c(s1)CCN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1C1CCCCC1)CC2
InChIInChI=1S/C26H31FN4OS/c1-17-14-20(8-9-21(17)27)23-15-31(26(29-23)19-6-4-3-5-7-19)16-25(32)30-12-10-22-24(11-13-30)33-18(2)28-22/h8-9,14-15,19H,3-7,10-13,16H2,1-2H3
InChIKeyYWHDKGANAKHGQU-UHFFFAOYSA-N
MW466.63 g/mol
LogP5.44
Rot. Bonds4

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

2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (PubChem CID 71656752) has the molecular formula C26H31FN4OS and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone.

Molecular Properties

Compound Name2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
PubChem CID71656752
Molecular FormulaC26H31FN4OS
Molecular Weight466.63 g/mol
Exact Mass466.22
IUPAC Name2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
SMILESCc1nc2c(s1)CCN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1C1CCCCC1)CC2
InChIInChI=1S/C26H31FN4OS/c1-17-14-20(8-9-21(17)27)23-15-31(26(29-23)19-6-4-3-5-7-19)16-25(32)30-12-10-22-24(11-13-30)33-18(2)28-22/h8-9,14-15,19H,3-7,10-13,16H2,1-2H3
InChIKeyYWHDKGANAKHGQU-UHFFFAOYSA-N
XLogP5.44
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
The IUPAC name of 2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (CID 71656752) is 2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone.
What is the SMILES notation for 2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
The canonical SMILES for 2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is Cc1nc2c(s1)CCN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1C1CCCCC1)CC2.
What is the InChIKey of 2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
The InChIKey is YWHDKGANAKHGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4OS/c1-17-14-20(8-9-21(17)27)23-15-31(26(29-23)19-6-4-3-5-7-19)16-25(32)30-12-10-22-24(11-13-30)33-18(2)28-22/h8-9,14-15,19H,3-7,10-13,16H2,1-2H3.
What are the key properties of 2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone has a molecular weight of 466.63 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is sourced from PubChem (CID 71656752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).