(3R)-3-benzyl-4-[2-(dimethylamino)ethylsulfonyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

C25H30N6O2S — CID 10504845

IUPAC(3R)-3-benzyl-4-[2-(dimethylamino)ethylsulfonyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESCN(C)CCS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C25H30N6O2S/c1-29(2)10-11-34(32,33)31-16-22-12-21(14-26)8-9-25(22)30(17-23-15-27-19-28-23)18-24(31)13-20-6-4-3-5-7-20/h3-9,12,15,19,24H,10-11,13,16-18H2,1-2H3,(H,27,28)/t24-/m1/s1
InChIKeyHMTOSAULPVTKEX-XMMPIXPASA-N
MW478.62 g/mol
LogP2.61
Rot. Bonds8

About (3R)-3-benzyl-4-[2-(dimethylamino)ethylsulfonyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

(3R)-3-benzyl-4-[2-(dimethylamino)ethylsulfonyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (PubChem CID 10504845) has the molecular formula C25H30N6O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[2-(dimethylamino)ethylsulfonyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[2-(dimethylamino)ethylsulfonyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
PubChem CID10504845
Molecular FormulaC25H30N6O2S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC Name(3R)-3-benzyl-4-[2-(dimethylamino)ethylsulfonyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESCN(C)CCS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C25H30N6O2S/c1-29(2)10-11-34(32,33)31-16-22-12-21(14-26)8-9-25(22)30(17-23-15-27-19-28-23)18-24(31)13-20-6-4-3-5-7-20/h3-9,12,15,19,24H,10-11,13,16-18H2,1-2H3,(H,27,28)/t24-/m1/s1
InChIKeyHMTOSAULPVTKEX-XMMPIXPASA-N
XLogP2.61
TPSA96.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[2-(dimethylamino)ethylsulfonyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The IUPAC name of (3R)-3-benzyl-4-[2-(dimethylamino)ethylsulfonyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (CID 10504845) is (3R)-3-benzyl-4-[2-(dimethylamino)ethylsulfonyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.
What is the SMILES notation for (3R)-3-benzyl-4-[2-(dimethylamino)ethylsulfonyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The canonical SMILES for (3R)-3-benzyl-4-[2-(dimethylamino)ethylsulfonyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is CN(C)CCS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1.
What is the InChIKey of (3R)-3-benzyl-4-[2-(dimethylamino)ethylsulfonyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The InChIKey is HMTOSAULPVTKEX-XMMPIXPASA-N. The full InChI is InChI=1S/C25H30N6O2S/c1-29(2)10-11-34(32,33)31-16-22-12-21(14-26)8-9-25(22)30(17-23-15-27-19-28-23)18-24(31)13-20-6-4-3-5-7-20/h3-9,12,15,19,24H,10-11,13,16-18H2,1-2H3,(H,27,28)/t24-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[2-(dimethylamino)ethylsulfonyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
(3R)-3-benzyl-4-[2-(dimethylamino)ethylsulfonyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile has a molecular weight of 478.62 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[2-(dimethylamino)ethylsulfonyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 10504845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).