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

C26H35N5O3S — CID 144853230

IUPACN-ethylacetamide;[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenoxy]methyl-trimethyl-λ4-sulfane
SMILESCCNC(C)=O.COc1ccc2c(c1)C(c1ccc(OCS(C)(C)C)cc1)=NCc1nnc(C)n1-2
InChIInChI=1S/C22H26N4O2S.C4H9NO/c1-15-24-25-21-13-23-22(19-12-18(27-2)10-11-20(19)26(15)21)16-6-8-17(9-7-16)28-14-29(3,4)5;1-3-5-4(2)6/h6-12H,13-14H2,1-5H3;3H2,1-2H3,(H,5,6)
InChIKeyAFYPWWHJKRIUFQ-UHFFFAOYSA-N
MW497.67 g/mol
LogP4.11
Rot. Bonds6

About 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

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 (PubChem CID 144853230) has the molecular formula C26H35N5O3S and a molecular weight of 497.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-ethylacetamide;[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenoxy]methyl-trimethyl-λ4-sulfane
PubChem CID144853230
Molecular FormulaC26H35N5O3S
Molecular Weight497.67 g/mol
Exact Mass497.25
IUPAC NameN-ethylacetamide;[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenoxy]methyl-trimethyl-λ4-sulfane
SMILESCCNC(C)=O.COc1ccc2c(c1)C(c1ccc(OCS(C)(C)C)cc1)=NCc1nnc(C)n1-2
InChIInChI=1S/C22H26N4O2S.C4H9NO/c1-15-24-25-21-13-23-22(19-12-18(27-2)10-11-20(19)26(15)21)16-6-8-17(9-7-16)28-14-29(3,4)5;1-3-5-4(2)6/h6-12H,13-14H2,1-5H3;3H2,1-2H3,(H,5,6)
InChIKeyAFYPWWHJKRIUFQ-UHFFFAOYSA-N
XLogP4.11
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
ethane;4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenol;propane
CID 144546219
ethane;6-(4-ethylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 144853101
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
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
[(E)-2-[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenyl]ethenyl]-trimethyl-λ4-sulfane
CID 144853458
N-[2-(2-bromo-3,4-dimethyl-1,4-dihydroquinolin-6-yl)ethyl]acetamide;6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 144853784
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
N-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate
CID 144853761
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(C)=O.COc1ccc2c(c1)C(c1ccc(OCS(C)(C)C)cc1)=NCc1nnc(C)n1-2.
What is the InChIKey of 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?
The InChIKey is AFYPWWHJKRIUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S.C4H9NO/c1-15-24-25-21-13-23-22(19-12-18(27-2)10-11-20(19)26(15)21)16-6-8-17(9-7-16)28-14-29(3,4)5;1-3-5-4(2)6/h6-12H,13-14H2,1-5H3;3H2,1-2H3,(H,5,6).
What are the key properties of 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?
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 has a molecular weight of 497.67 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144853230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).