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

C24H27N5O2S — CID 10072414

IUPAC(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESCCCS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C24H27N5O2S/c1-2-10-32(30,31)29-15-21-11-20(13-25)8-9-24(21)28(16-22-14-26-18-27-22)17-23(29)12-19-6-4-3-5-7-19/h3-9,11,14,18,23H,2,10,12,15-17H2,1H3,(H,26,27)/t23-/m1/s1
InChIKeyWDIWKDRZXKMPAH-HSZRJFAPSA-N
MW449.58 g/mol
LogP3.45
Rot. Bonds7

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

(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (PubChem CID 10072414) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
PubChem CID10072414
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESCCCS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C24H27N5O2S/c1-2-10-32(30,31)29-15-21-11-20(13-25)8-9-24(21)28(16-22-14-26-18-27-22)17-23(29)12-19-6-4-3-5-7-19/h3-9,11,14,18,23H,2,10,12,15-17H2,1H3,(H,26,27)/t23-/m1/s1
InChIKeyWDIWKDRZXKMPAH-HSZRJFAPSA-N
XLogP3.45
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The IUPAC name of (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (CID 10072414) is (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.
What is the SMILES notation for (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The canonical SMILES for (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is CCCS(=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-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The InChIKey is WDIWKDRZXKMPAH-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-2-10-32(30,31)29-15-21-11-20(13-25)8-9-24(21)28(16-22-14-26-18-27-22)17-23(29)12-19-6-4-3-5-7-19/h3-9,11,14,18,23H,2,10,12,15-17H2,1H3,(H,26,27)/t23-/m1/s1.
What are the key properties of (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile has a molecular weight of 449.58 g/mol, XLogP of 3.45, 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-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 10072414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).