[4-[[2-(difluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone

C23H22F2N4O2S — CID 24735286

IUPAC[4-[[2-(difluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone
SMILESO=C(c1cn2c(n1)sc1ccccc12)N1CCCN(Cc2ccccc2OC(F)F)CC1
InChIInChI=1S/C23H22F2N4O2S/c24-22(25)31-19-8-3-1-6-16(19)14-27-10-5-11-28(13-12-27)21(30)17-15-29-18-7-2-4-9-20(18)32-23(29)26-17/h1-4,6-9,15,22H,5,10-14H2
InChIKeyVAFKLYHZMGGIMH-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.50
Rot. Bonds5

About [4-[[2-(difluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone

[4-[[2-(difluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone (PubChem CID 24735286) has the molecular formula C23H22F2N4O2S and a molecular weight of 456.52 g/mol. Its IUPAC name is [4-[[2-(difluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone.

Molecular Properties

Compound Name[4-[[2-(difluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone
PubChem CID24735286
Molecular FormulaC23H22F2N4O2S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name[4-[[2-(difluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone
SMILESO=C(c1cn2c(n1)sc1ccccc12)N1CCCN(Cc2ccccc2OC(F)F)CC1
InChIInChI=1S/C23H22F2N4O2S/c24-22(25)31-19-8-3-1-6-16(19)14-27-10-5-11-28(13-12-27)21(30)17-15-29-18-7-2-4-9-20(18)32-23(29)26-17/h1-4,6-9,15,22H,5,10-14H2
InChIKeyVAFKLYHZMGGIMH-UHFFFAOYSA-N
XLogP4.50
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(difluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone?
The IUPAC name of [4-[[2-(difluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone (CID 24735286) is [4-[[2-(difluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone.
What is the SMILES notation for [4-[[2-(difluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone?
The canonical SMILES for [4-[[2-(difluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone is O=C(c1cn2c(n1)sc1ccccc12)N1CCCN(Cc2ccccc2OC(F)F)CC1.
What is the InChIKey of [4-[[2-(difluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone?
The InChIKey is VAFKLYHZMGGIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2S/c24-22(25)31-19-8-3-1-6-16(19)14-27-10-5-11-28(13-12-27)21(30)17-15-29-18-7-2-4-9-20(18)32-23(29)26-17/h1-4,6-9,15,22H,5,10-14H2.
What are the key properties of [4-[[2-(difluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone?
[4-[[2-(difluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone has a molecular weight of 456.52 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(difluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone is sourced from PubChem (CID 24735286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).