3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one

C22H20F2N2O2S — CID 43040414

IUPAC3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one
SMILESCC1CCN(C(=O)CCc2ncc(-c3c(F)cccc3F)o2)c2ccccc2S1
InChIInChI=1S/C22H20F2N2O2S/c1-14-11-12-26(17-7-2-3-8-19(17)29-14)21(27)10-9-20-25-13-18(28-20)22-15(23)5-4-6-16(22)24/h2-8,13-14H,9-12H2,1H3
InChIKeyFVCWKAMYDIMNSL-UHFFFAOYSA-N
MW414.48 g/mol
LogP5.47
Rot. Bonds4

About 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one

3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one (PubChem CID 43040414) has the molecular formula C22H20F2N2O2S and a molecular weight of 414.48 g/mol. Its IUPAC name is 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one
PubChem CID43040414
Molecular FormulaC22H20F2N2O2S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one
SMILESCC1CCN(C(=O)CCc2ncc(-c3c(F)cccc3F)o2)c2ccccc2S1
InChIInChI=1S/C22H20F2N2O2S/c1-14-11-12-26(17-7-2-3-8-19(17)29-14)21(27)10-9-20-25-13-18(28-20)22-15(23)5-4-6-16(22)24/h2-8,13-14H,9-12H2,1H3
InChIKeyFVCWKAMYDIMNSL-UHFFFAOYSA-N
XLogP5.47
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 30136997
3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 42931025
3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-[(2R,6S)-2-methyl-6-phenylmorpholin-4-yl]propan-1-one
CID 95156039
N-[1-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoyl]piperidin-4-yl]-3-phenylpropanamide
CID 46455789
3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 38377896
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 24602320
2-(2-methylbenzimidazol-1-yl)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 7755537
1-(4-aminopiperidin-1-yl)-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119374553
1-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-5-one
CID 56821262
3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]propanamide
CID 29481269
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 46579596
4-methyl-3-[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-4-oxobutyl]-1,3-thiazol-2-one
CID 42924780

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one?
The IUPAC name of 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one (CID 43040414) is 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one.
What is the SMILES notation for 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one?
The canonical SMILES for 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one is CC1CCN(C(=O)CCc2ncc(-c3c(F)cccc3F)o2)c2ccccc2S1.
What is the InChIKey of 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one?
The InChIKey is FVCWKAMYDIMNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O2S/c1-14-11-12-26(17-7-2-3-8-19(17)29-14)21(27)10-9-20-25-13-18(28-20)22-15(23)5-4-6-16(22)24/h2-8,13-14H,9-12H2,1H3.
What are the key properties of 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one?
3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one has a molecular weight of 414.48 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one is sourced from PubChem (CID 43040414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).