methyl 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

C21H18F3N3O3S — CID 53060977

IUPACmethyl 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCOC(=O)CC1=CC(SCC(=O)Nc2cccc(C(F)(F)F)c2)=Nc2ccccc2N1
InChIInChI=1S/C21H18F3N3O3S/c1-30-20(29)11-15-10-19(27-17-8-3-2-7-16(17)25-15)31-12-18(28)26-14-6-4-5-13(9-14)21(22,23)24/h2-10,25H,11-12H2,1H3,(H,26,28)
InChIKeyXPBYCLRIUFCOQV-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.98
Rot. Bonds5

About methyl 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

methyl 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (PubChem CID 53060977) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is methyl 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
PubChem CID53060977
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Namemethyl 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCOC(=O)CC1=CC(SCC(=O)Nc2cccc(C(F)(F)F)c2)=Nc2ccccc2N1
InChIInChI=1S/C21H18F3N3O3S/c1-30-20(29)11-15-10-19(27-17-8-3-2-7-16(17)25-15)31-12-18(28)26-14-6-4-5-13(9-14)21(22,23)24/h2-10,25H,11-12H2,1H3,(H,26,28)
InChIKeyXPBYCLRIUFCOQV-UHFFFAOYSA-N
XLogP4.98
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
CID 46297483
methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061164
methyl 2-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53005473
2-quinolin-2-ylsulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1278675
2-[4-(phenylcarbamoylamino)phenyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19712457
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7876426
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2213863
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1251080
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4576042
2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2982579
2-(1-methylindol-3-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3715457
2-[1-(4-methoxyphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 46383830

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The IUPAC name of methyl 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (CID 53060977) is methyl 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is COC(=O)CC1=CC(SCC(=O)Nc2cccc(C(F)(F)F)c2)=Nc2ccccc2N1.
What is the InChIKey of methyl 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The InChIKey is XPBYCLRIUFCOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c1-30-20(29)11-15-10-19(27-17-8-3-2-7-16(17)25-15)31-12-18(28)26-14-6-4-5-13(9-14)21(22,23)24/h2-10,25H,11-12H2,1H3,(H,26,28).
What are the key properties of methyl 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
methyl 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate has a molecular weight of 449.45 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 53060977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).