2-[(4S)-1,8-dimethyl-6-(4-phenylsulfanylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

C28H27N5OS — CID 170210442

IUPAC2-[(4S)-1,8-dimethyl-6-(4-phenylsulfanylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Sc3ccccc3)cc2)c2cc(C)ccc2-n2c(C)nnc21
InChIInChI=1S/C28H27N5OS/c1-4-29-26(34)17-24-28-32-31-19(3)33(28)25-15-10-18(2)16-23(25)27(30-24)20-11-13-22(14-12-20)35-21-8-6-5-7-9-21/h5-16,24H,4,17H2,1-3H3,(H,29,34)/t24-/m0/s1
InChIKeyRJBLSGHECFZHJA-DEOSSOPVSA-N
MW481.63 g/mol
LogP5.45
Rot. Bonds6

About 2-[(4S)-1,8-dimethyl-6-(4-phenylsulfanylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

2-[(4S)-1,8-dimethyl-6-(4-phenylsulfanylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (PubChem CID 170210442) has the molecular formula C28H27N5OS and a molecular weight of 481.63 g/mol. Its IUPAC name is 2-[(4S)-1,8-dimethyl-6-(4-phenylsulfanylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(4S)-1,8-dimethyl-6-(4-phenylsulfanylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
PubChem CID170210442
Molecular FormulaC28H27N5OS
Molecular Weight481.63 g/mol
Exact Mass481.19
IUPAC Name2-[(4S)-1,8-dimethyl-6-(4-phenylsulfanylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Sc3ccccc3)cc2)c2cc(C)ccc2-n2c(C)nnc21
InChIInChI=1S/C28H27N5OS/c1-4-29-26(34)17-24-28-32-31-19(3)33(28)25-15-10-18(2)16-23(25)27(30-24)20-11-13-22(14-12-20)35-21-8-6-5-7-9-21/h5-16,24H,4,17H2,1-3H3,(H,29,34)/t24-/m0/s1
InChIKeyRJBLSGHECFZHJA-DEOSSOPVSA-N
XLogP5.45
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4S)-1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;propan-2-one
CID 158135665
2-[8-(5-ethoxypentoxy)-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 123417565
2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 144853417
2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 71291079
2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(4-oxo-4-phenylbutoxy)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 160679072
2-[(4S)-6-(4-chlorophenyl)-8-[4-[[hydroxy(dimethyl)silyl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 144853016
2-[(4S)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;ethane
CID 159626809
N-ethyl-2-[(4S)-6-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 163597140
2-[(4S)-6-[4-[13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,12-dioxotridecyl]sulfanylphenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 147008688
2-[2-[2-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 90355677
2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(2-phenylethyl)acetamide
CID 67193994
[3-[5-[[2-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]pentylcarbamoyl]phenyl]boronic acid
CID 174116418

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1,8-dimethyl-6-(4-phenylsulfanylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?
The IUPAC name of 2-[(4S)-1,8-dimethyl-6-(4-phenylsulfanylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (CID 170210442) is 2-[(4S)-1,8-dimethyl-6-(4-phenylsulfanylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[(4S)-1,8-dimethyl-6-(4-phenylsulfanylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?
The canonical SMILES for 2-[(4S)-1,8-dimethyl-6-(4-phenylsulfanylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide is CCNC(=O)C[C@@H]1N=C(c2ccc(Sc3ccccc3)cc2)c2cc(C)ccc2-n2c(C)nnc21.
What is the InChIKey of 2-[(4S)-1,8-dimethyl-6-(4-phenylsulfanylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?
The InChIKey is RJBLSGHECFZHJA-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27N5OS/c1-4-29-26(34)17-24-28-32-31-19(3)33(28)25-15-10-18(2)16-23(25)27(30-24)20-11-13-22(14-12-20)35-21-8-6-5-7-9-21/h5-16,24H,4,17H2,1-3H3,(H,29,34)/t24-/m0/s1.
What are the key properties of 2-[(4S)-1,8-dimethyl-6-(4-phenylsulfanylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?
2-[(4S)-1,8-dimethyl-6-(4-phenylsulfanylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide has a molecular weight of 481.63 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1,8-dimethyl-6-(4-phenylsulfanylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide is sourced from PubChem (CID 170210442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).