N-[(4-fluorophenyl)methyl]-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide

C19H19FN2O4S — CID 20890375

IUPACN-[(4-fluorophenyl)methyl]-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
SMILESCC1CC(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H19FN2O4S/c1-13-10-19(24)22(16-4-2-3-5-17(16)27(13,25)26)12-18(23)21-11-14-6-8-15(20)9-7-14/h2-9,13H,10-12H2,1H3,(H,21,23)
InChIKeySIOYQOLTYKNYTP-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.04
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide

N-[(4-fluorophenyl)methyl]-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide (PubChem CID 20890375) has the molecular formula C19H19FN2O4S and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
PubChem CID20890375
Molecular FormulaC19H19FN2O4S
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC NameN-[(4-fluorophenyl)methyl]-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
SMILESCC1CC(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H19FN2O4S/c1-13-10-19(24)22(16-4-2-3-5-17(16)27(13,25)26)12-18(23)21-11-14-6-8-15(20)9-7-14/h2-9,13H,10-12H2,1H3,(H,21,23)
InChIKeySIOYQOLTYKNYTP-UHFFFAOYSA-N
XLogP2.04
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide (CID 20890375) is N-[(4-fluorophenyl)methyl]-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide is CC1CC(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccccc2S1(=O)=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The InChIKey is SIOYQOLTYKNYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4S/c1-13-10-19(24)22(16-4-2-3-5-17(16)27(13,25)26)12-18(23)21-11-14-6-8-15(20)9-7-14/h2-9,13H,10-12H2,1H3,(H,21,23).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
N-[(4-fluorophenyl)methyl]-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide has a molecular weight of 390.44 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 20890375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).