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

C18H17FN2O4S — CID 20890359

IUPACN-(4-fluorophenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
SMILESCC1CC(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H17FN2O4S/c1-12-10-18(23)21(15-4-2-3-5-16(15)26(12,24)25)11-17(22)20-14-8-6-13(19)7-9-14/h2-9,12H,10-11H2,1H3,(H,20,22)
InChIKeyMYHCYDOJNSQUKG-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.36
Rot. Bonds3

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

N-(4-fluorophenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide (PubChem CID 20890359) has the molecular formula C18H17FN2O4S and a molecular weight of 376.41 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
PubChem CID20890359
Molecular FormulaC18H17FN2O4S
Molecular Weight376.41 g/mol
Exact Mass376.09
IUPAC NameN-(4-fluorophenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
SMILESCC1CC(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H17FN2O4S/c1-12-10-18(23)21(15-4-2-3-5-16(15)26(12,24)25)11-17(22)20-14-8-6-13(19)7-9-14/h2-9,12H,10-11H2,1H3,(H,20,22)
InChIKeyMYHCYDOJNSQUKG-UHFFFAOYSA-N
XLogP2.36
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide (CID 20890359) is N-(4-fluorophenyl)-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)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide is CC1CC(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccccc2S1(=O)=O.
What is the InChIKey of N-(4-fluorophenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The InChIKey is MYHCYDOJNSQUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4S/c1-12-10-18(23)21(15-4-2-3-5-16(15)26(12,24)25)11-17(22)20-14-8-6-13(19)7-9-14/h2-9,12H,10-11H2,1H3,(H,20,22).
What are the key properties of N-(4-fluorophenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
N-(4-fluorophenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide has a molecular weight of 376.41 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 20890359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).