(3R)-3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

C26H25N5O2S2 — CID 10074817

IUPAC(3R)-3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESCn1cncc1CN1C[C@@H](Cc2ccccc2)N(S(=O)(=O)c2cccs2)Cc2cc(C#N)ccc21
InChIInChI=1S/C26H25N5O2S2/c1-29-19-28-15-24(29)18-30-17-23(13-20-6-3-2-4-7-20)31(35(32,33)26-8-5-11-34-26)16-22-12-21(14-27)9-10-25(22)30/h2-12,15,19,23H,13,16-18H2,1H3/t23-/m1/s1
InChIKeyROOJEDYZTWVAHF-HSZRJFAPSA-N
MW503.65 g/mol
LogP4.18
Rot. Bonds6

About (3R)-3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

(3R)-3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (PubChem CID 10074817) has the molecular formula C26H25N5O2S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is (3R)-3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name(3R)-3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
PubChem CID10074817
Molecular FormulaC26H25N5O2S2
Molecular Weight503.65 g/mol
Exact Mass503.14
IUPAC Name(3R)-3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESCn1cncc1CN1C[C@@H](Cc2ccccc2)N(S(=O)(=O)c2cccs2)Cc2cc(C#N)ccc21
InChIInChI=1S/C26H25N5O2S2/c1-29-19-28-15-24(29)18-30-17-23(13-20-6-3-2-4-7-20)31(35(32,33)26-8-5-11-34-26)16-22-12-21(14-27)9-10-25(22)30/h2-12,15,19,23H,13,16-18H2,1H3/t23-/m1/s1
InChIKeyROOJEDYZTWVAHF-HSZRJFAPSA-N
XLogP4.18
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The IUPAC name of (3R)-3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (CID 10074817) is (3R)-3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.
What is the SMILES notation for (3R)-3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The canonical SMILES for (3R)-3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is Cn1cncc1CN1C[C@@H](Cc2ccccc2)N(S(=O)(=O)c2cccs2)Cc2cc(C#N)ccc21.
What is the InChIKey of (3R)-3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The InChIKey is ROOJEDYZTWVAHF-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25N5O2S2/c1-29-19-28-15-24(29)18-30-17-23(13-20-6-3-2-4-7-20)31(35(32,33)26-8-5-11-34-26)16-22-12-21(14-27)9-10-25(22)30/h2-12,15,19,23H,13,16-18H2,1H3/t23-/m1/s1.
What are the key properties of (3R)-3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
(3R)-3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile has a molecular weight of 503.65 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 10074817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).