2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone;N-ethylacetamide

C32H36ClN5O3S — CID 144853109

IUPAC2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone;N-ethylacetamide
SMILESCCNC(C)=O.Cc1nnc2n1-c1ccc(OCC(=O)c3ccc(S(C)(C)C)cc3)cc1C(c1ccc(Cl)cc1)=NC2
InChIInChI=1S/C28H27ClN4O2S.C4H9NO/c1-18-31-32-27-16-30-28(20-5-9-21(29)10-6-20)24-15-22(11-14-25(24)33(18)27)35-17-26(34)19-7-12-23(13-8-19)36(2,3)4;1-3-5-4(2)6/h5-15H,16-17H2,1-4H3;3H2,1-2H3,(H,5,6)
InChIKeyHIGKBAHJLJOYCV-UHFFFAOYSA-N
MW606.19 g/mol
LogP6.04
Rot. Bonds7

About 2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone;N-ethylacetamide

2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone;N-ethylacetamide (PubChem CID 144853109) has the molecular formula C32H36ClN5O3S and a molecular weight of 606.19 g/mol. Its IUPAC name is 2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone;N-ethylacetamide.

Molecular Properties

Compound Name2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone;N-ethylacetamide
PubChem CID144853109
Molecular FormulaC32H36ClN5O3S
Molecular Weight606.19 g/mol
Exact Mass605.22
IUPAC Name2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone;N-ethylacetamide
SMILESCCNC(C)=O.Cc1nnc2n1-c1ccc(OCC(=O)c3ccc(S(C)(C)C)cc3)cc1C(c1ccc(Cl)cc1)=NC2
InChIInChI=1S/C28H27ClN4O2S.C4H9NO/c1-18-31-32-27-16-30-28(20-5-9-21(29)10-6-20)24-15-22(11-14-25(24)33(18)27)35-17-26(34)19-7-12-23(13-8-19)36(2,3)4;1-3-5-4(2)6/h5-15H,16-17H2,1-4H3;3H2,1-2H3,(H,5,6)
InChIKeyHIGKBAHJLJOYCV-UHFFFAOYSA-N
XLogP6.04
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.19
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone;N-ethylacetamide with MolForge

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Related Compounds

2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone
CID 144853110
3-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propan-1-amine;N-ethylacetamide
CID 144853318
N-ethylacetamide;[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenoxy]methyl-trimethyl-λ4-sulfane
CID 144853230
N-[4-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-4-[hydroxy(dimethyl)silyl]benzamide
CID 123592597
N-[2-[2-[2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethyl]benzamide
CID 144853179
6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;methanol;N-[2-(3-methylquinolin-6-yl)ethyl]acetamide
CID 144547011
6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-ol
CID 71291455
N-[4-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]formamide;ethane;N-ethylformamide;trimethyl-(4-methylphenyl)-λ4-sulfane
CID 144853228
[2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxymethyl]phenyl]methanamine;N-ethylacetamide
CID 144545974
ethane;4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenol;propane
CID 144546219
N-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate
CID 144853761
acetaldehyde;N-(4-acetamidobutyl)-3-[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenyl]sulfanylpropanamide;8-methoxy-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;N-methylethanamine
CID 144546274

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone;N-ethylacetamide?
The IUPAC name of 2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone;N-ethylacetamide (CID 144853109) is 2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone;N-ethylacetamide.
What is the SMILES notation for 2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone;N-ethylacetamide?
The canonical SMILES for 2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone;N-ethylacetamide is CCNC(C)=O.Cc1nnc2n1-c1ccc(OCC(=O)c3ccc(S(C)(C)C)cc3)cc1C(c1ccc(Cl)cc1)=NC2.
What is the InChIKey of 2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone;N-ethylacetamide?
The InChIKey is HIGKBAHJLJOYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O2S.C4H9NO/c1-18-31-32-27-16-30-28(20-5-9-21(29)10-6-20)24-15-22(11-14-25(24)33(18)27)35-17-26(34)19-7-12-23(13-8-19)36(2,3)4;1-3-5-4(2)6/h5-15H,16-17H2,1-4H3;3H2,1-2H3,(H,5,6).
What are the key properties of 2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone;N-ethylacetamide?
2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone;N-ethylacetamide has a molecular weight of 606.19 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone;N-ethylacetamide is sourced from PubChem (CID 144853109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).