(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

C25H29N5O2S — CID 54149153

IUPAC(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESCC(C)CS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C25H29N5O2S/c1-19(2)17-33(31,32)30-14-22-10-21(12-26)8-9-25(22)29(15-23-13-27-18-28-23)16-24(30)11-20-6-4-3-5-7-20/h3-10,13,18-19,24H,11,14-17H2,1-2H3,(H,27,28)/t24-/m1/s1
InChIKeyOGNHYRLEMFOXCL-XMMPIXPASA-N
MW463.61 g/mol
LogP3.70
Rot. Bonds7

About (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (PubChem CID 54149153) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
PubChem CID54149153
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESCC(C)CS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C25H29N5O2S/c1-19(2)17-33(31,32)30-14-22-10-21(12-26)8-9-25(22)29(15-23-13-27-18-28-23)16-24(30)11-20-6-4-3-5-7-20/h3-10,13,18-19,24H,11,14-17H2,1-2H3,(H,27,28)/t24-/m1/s1
InChIKeyOGNHYRLEMFOXCL-XMMPIXPASA-N
XLogP3.70
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-benzyl-4-(4-hydrazinylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 142177491
(3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride
CID 131723522
(3S)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-[(1S)-1-phenylethyl]-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 23383326
1-(1H-imidazol-5-ylmethyl)-3-(thiophen-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 18422592
3-benzyl-1-[1-(1H-imidazol-5-yl)ethyl]-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 18422449
3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide
CID 142177309
ethyl (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate
CID 54019403
4-[2-[[3-benzyl-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]ethyl]morpholine
CID 18422854
(3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 54230192
3-benzyl-N,N-diethyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carboxamide
CID 18422409
N-benzyl-N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]benzenesulfonamide;hydrochloride
CID 11620589
(3R)-3-benzyl-7-bromo-4-(2-imidazol-1-ylethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;dihydrochloride
CID 139823627

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The IUPAC name of (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (CID 54149153) is (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.
What is the SMILES notation for (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The canonical SMILES for (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is CC(C)CS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1.
What is the InChIKey of (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The InChIKey is OGNHYRLEMFOXCL-XMMPIXPASA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-19(2)17-33(31,32)30-14-22-10-21(12-26)8-9-25(22)29(15-23-13-27-18-28-23)16-24(30)11-20-6-4-3-5-7-20/h3-10,13,18-19,24H,11,14-17H2,1-2H3,(H,27,28)/t24-/m1/s1.
What are the key properties of (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile has a molecular weight of 463.61 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 54149153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).