2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone) — IUPAC name, SMILES, InChIKey & properties

Name: 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone) — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone)

2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone) (PubChem CID 158654397) has the molecular formula C101H94F4N16O5S3 and a molecular weight of 1784.16 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone).

Molecular Properties

Compound Name	2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone)
PubChem CID	158654397
Molecular Formula	C101H94F4N16O5S3
Molecular Weight	1784.16 g/mol
Exact Mass	1782.67
IUPAC Name	2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone)
SMILES	Cc1cc(-c2cn(CC(=O)N3CCc4ncsc4CC3)c(-c3ccccc3)n2)ccc1F.Cc1cc(-c2cn(CC(=O)N3CCc4ncsc4CC3)c(-c3ccccc3)n2)ccc1F.Cc1nc2c(o1)CCN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1-c1ccccc1)CC2.Cc1nc2c(s1)CN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1-c1ccccc1)CC2
InChI	InChI=1S/C26H25FN4O2.3C25H23FN4OS/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;1-16-12-19(8-9-20(16)26)22-13-30(25(28-22)18-6-4-3-5-7-18)15-24(31)29-11-10-21-23(14-29)32-17(2)27-21;21-17-13-19(7-8-20(17)26)22-14-30(25(28-22)18-5-3-2-4-6-18)15-24(31)29-11-9-21-23(10-12-29)32-16-27-21/h3-9,14-15H,10-13,16H2,1-2H3;3-9,12-13H,10-11,14-15H2,1-2H3;22-8,13-14,16H,9-12,15H2,1H3
InChIKey	IBYKMWHUCNSYCA-UHFFFAOYSA-N
XLogP	19.10
TPSA	217.22 Å²
H-Bond Donors
H-Bond Acceptors	20
Rotatable Bonds	16
Heavy Atoms	129
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1784.16
LogP ≤ 5	19.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Analyze 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(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-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone)?

The IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone) (CID 158654397) is 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone).

What is the SMILES notation for 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone)?

The canonical SMILES for 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone) is Cc1cc(-c2cn(CC(=O)N3CCc4ncsc4CC3)c(-c3ccccc3)n2)ccc1F.Cc1cc(-c2cn(CC(=O)N3CCc4ncsc4CC3)c(-c3ccccc3)n2)ccc1F.Cc1nc2c(o1)CCN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1-c1ccccc1)CC2.Cc1nc2c(s1)CN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1-c1ccccc1)CC2.

What is the InChIKey of 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone)?

The InChIKey is IBYKMWHUCNSYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2.3C25H23FN4OS/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;1-16-12-19(8-9-20(16)26)22-13-30(25(28-22)18-6-4-3-5-7-18)15-24(31)29-11-10-21-23(14-29)32-17(2)27-21;2*1-17-13-19(7-8-20(17)26)22-14-30(25(28-22)18-5-3-2-4-6-18)15-24(31)29-11-9-21-23(10-12-29)32-16-27-21/h3-9,14-15H,10-13,16H2,1-2H3;3-9,12-13H,10-11,14-15H2,1-2H3;2*2-8,13-14,16H,9-12,15H2,1H3.

What are the key properties of 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone)?

Where does this data come from?

All data for 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone) is sourced from PubChem (CID 158654397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).