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

C19H17F3N2O4S — CID 27601787

IUPAC2-[(2S)-2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESC[C@H]1CC(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H17F3N2O4S/c1-12-10-18(26)24(15-4-2-3-5-16(15)29(12,27)28)11-17(25)23-14-8-6-13(7-9-14)19(20,21)22/h2-9,12H,10-11H2,1H3,(H,23,25)/t12-/m0/s1
InChIKeyHXZVXBHRHSBHKC-LBPRGKRZSA-N
MW426.42 g/mol
LogP3.24
Rot. Bonds3

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

2-[(2S)-2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 27601787) has the molecular formula C19H17F3N2O4S and a molecular weight of 426.42 g/mol. Its IUPAC name is 2-[(2S)-2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID27601787
Molecular FormulaC19H17F3N2O4S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC Name2-[(2S)-2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESC[C@H]1CC(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H17F3N2O4S/c1-12-10-18(26)24(15-4-2-3-5-16(15)29(12,27)28)11-17(25)23-14-8-6-13(7-9-14)19(20,21)22/h2-9,12H,10-11H2,1H3,(H,23,25)/t12-/m0/s1
InChIKeyHXZVXBHRHSBHKC-LBPRGKRZSA-N
XLogP3.24
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethoxyphenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890366
N-(4-fluorophenyl)-2-[(2R)-1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
CID 41061374
methyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 20890401
2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 40775347
ethyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 20890400
N-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
CID 16833398
N-(3,4-dimethoxyphenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 16833370
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 43954874
N-(2-fluorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890389
N-(1,3-benzodioxol-5-yl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890398
N-(1,3-benzodioxol-5-yl)-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
CID 43955001
N-(3-chlorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890391

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(2S)-2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 27601787) is 2-[(2S)-2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(2S)-2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(2S)-2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is C[C@H]1CC(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[(2S)-2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is HXZVXBHRHSBHKC-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17F3N2O4S/c1-12-10-18(26)24(15-4-2-3-5-16(15)29(12,27)28)11-17(25)23-14-8-6-13(7-9-14)19(20,21)22/h2-9,12H,10-11H2,1H3,(H,23,25)/t12-/m0/s1.
What are the key properties of 2-[(2S)-2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[(2S)-2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 426.42 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 27601787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).