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

C24H26ClN5O — CID 144853417

IUPAC2-[(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
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(C(C)C)ccc2-n2c(C)nnc21
InChIInChI=1S/C24H26ClN5O/c1-5-26-22(31)13-20-24-29-28-15(4)30(24)21-11-8-17(14(2)3)12-19(21)23(27-20)16-6-9-18(25)10-7-16/h6-12,14,20H,5,13H2,1-4H3,(H,26,31)/t20-/m0/s1
InChIKeyVOQXEIGKTYIQIB-FQEVSTJZSA-N
MW435.96 g/mol
LogP4.77
Rot. Bonds5

About 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

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 (PubChem CID 144853417) has the molecular formula C24H26ClN5O and a molecular weight of 435.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID144853417
Molecular FormulaC24H26ClN5O
Molecular Weight435.96 g/mol
Exact Mass435.18
IUPAC Name2-[(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
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(C(C)C)ccc2-n2c(C)nnc21
InChIInChI=1S/C24H26ClN5O/c1-5-26-22(31)13-20-24-29-28-15(4)30(24)21-11-8-17(14(2)3)12-19(21)23(27-20)16-6-9-18(25)10-7-16/h6-12,14,20H,5,13H2,1-4H3,(H,26,31)/t20-/m0/s1
InChIKeyVOQXEIGKTYIQIB-FQEVSTJZSA-N
XLogP4.77
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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)-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
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-(4-methylpentyl)acetamide
CID 123176293
ethyl 4-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butanoate
CID 78051427
ethyl 4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butanoate
CID 71291631
2-[(4S)-8-[2-[2-(4-amino-2-methylbutan-2-yl)oxyethoxy]propan-2-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 144853379
2-[(4S)-6-(4-chlorophenyl)-8-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 169042067
2-[(4S)-8-(2-anilino-2-oxoethoxy)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 86731072
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[hydroxy(dimethyl)silyl]ethyl]acetamide
CID 90365196
2-[(4S)-8-[[3-(aminomethyl)phenyl]methoxy]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 71291029

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(C(C)C)ccc2-n2c(C)nnc21.
What is the InChIKey of 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?
The InChIKey is VOQXEIGKTYIQIB-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26ClN5O/c1-5-26-22(31)13-20-24-29-28-15(4)30(24)21-11-8-17(14(2)3)12-19(21)23(27-20)16-6-9-18(25)10-7-16/h6-12,14,20H,5,13H2,1-4H3,(H,26,31)/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 435.96 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144853417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).