[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone

C22H20F2N4OS — CID 24735285

IUPAC[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone
SMILESO=C(c1cn2c(n1)sc1ccccc12)N1CCCN(Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C22H20F2N4OS/c23-16-10-15(11-17(24)12-16)13-26-6-3-7-27(9-8-26)21(29)18-14-28-19-4-1-2-5-20(19)30-22(28)25-18/h1-2,4-5,10-12,14H,3,6-9,13H2
InChIKeyAGXUHTYVBAWBAU-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.18
Rot. Bonds3

About [4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone

[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone (PubChem CID 24735285) has the molecular formula C22H20F2N4OS and a molecular weight of 426.49 g/mol. Its IUPAC name is [4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone.

Molecular Properties

Compound Name[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone
PubChem CID24735285
Molecular FormulaC22H20F2N4OS
Molecular Weight426.49 g/mol
Exact Mass426.13
IUPAC Name[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone
SMILESO=C(c1cn2c(n1)sc1ccccc12)N1CCCN(Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C22H20F2N4OS/c23-16-10-15(11-17(24)12-16)13-26-6-3-7-27(9-8-26)21(29)18-14-28-19-4-1-2-5-20(19)30-22(28)25-18/h1-2,4-5,10-12,14H,3,6-9,13H2
InChIKeyAGXUHTYVBAWBAU-UHFFFAOYSA-N
XLogP4.18
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone?
The IUPAC name of [4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone (CID 24735285) is [4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone.
What is the SMILES notation for [4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone?
The canonical SMILES for [4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone is O=C(c1cn2c(n1)sc1ccccc12)N1CCCN(Cc2cc(F)cc(F)c2)CC1.
What is the InChIKey of [4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone?
The InChIKey is AGXUHTYVBAWBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4OS/c23-16-10-15(11-17(24)12-16)13-26-6-3-7-27(9-8-26)21(29)18-14-28-19-4-1-2-5-20(19)30-22(28)25-18/h1-2,4-5,10-12,14H,3,6-9,13H2.
What are the key properties of [4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone?
[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone has a molecular weight of 426.49 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone is sourced from PubChem (CID 24735285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).