[2-(2-hydroxyethylsulfanyl)phenyl]-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone

C28H28N4O2S — CID 10552882

IUPAC[2-(2-hydroxyethylsulfanyl)phenyl]-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone
SMILESO=C(c1ccccc1SCCO)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C28H28N4O2S/c33-14-15-35-27-9-5-4-8-25(27)28(34)32-13-12-31(19-24-17-29-20-30-24)26-11-10-22(16-23(26)18-32)21-6-2-1-3-7-21/h1-11,16-17,20,33H,12-15,18-19H2,(H,29,30)
InChIKeySGSOBAJLELZXJT-UHFFFAOYSA-N
MW484.63 g/mol
LogP4.82
Rot. Bonds7

About [2-(2-hydroxyethylsulfanyl)phenyl]-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone

[2-(2-hydroxyethylsulfanyl)phenyl]-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone (PubChem CID 10552882) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is [2-(2-hydroxyethylsulfanyl)phenyl]-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone.

Molecular Properties

Compound Name[2-(2-hydroxyethylsulfanyl)phenyl]-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone
PubChem CID10552882
Molecular FormulaC28H28N4O2S
Molecular Weight484.63 g/mol
Exact Mass484.19
IUPAC Name[2-(2-hydroxyethylsulfanyl)phenyl]-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone
SMILESO=C(c1ccccc1SCCO)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C28H28N4O2S/c33-14-15-35-27-9-5-4-8-25(27)28(34)32-13-12-31(19-24-17-29-20-30-24)26-11-10-22(16-23(26)18-32)21-6-2-1-3-7-21/h1-11,16-17,20,33H,12-15,18-19H2,(H,29,30)
InChIKeySGSOBAJLELZXJT-UHFFFAOYSA-N
XLogP4.82
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxyethylsulfanyl)phenyl]-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone?
The IUPAC name of [2-(2-hydroxyethylsulfanyl)phenyl]-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone (CID 10552882) is [2-(2-hydroxyethylsulfanyl)phenyl]-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone.
What is the SMILES notation for [2-(2-hydroxyethylsulfanyl)phenyl]-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone?
The canonical SMILES for [2-(2-hydroxyethylsulfanyl)phenyl]-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone is O=C(c1ccccc1SCCO)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1.
What is the InChIKey of [2-(2-hydroxyethylsulfanyl)phenyl]-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone?
The InChIKey is SGSOBAJLELZXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2S/c33-14-15-35-27-9-5-4-8-25(27)28(34)32-13-12-31(19-24-17-29-20-30-24)26-11-10-22(16-23(26)18-32)21-6-2-1-3-7-21/h1-11,16-17,20,33H,12-15,18-19H2,(H,29,30).
What are the key properties of [2-(2-hydroxyethylsulfanyl)phenyl]-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone?
[2-(2-hydroxyethylsulfanyl)phenyl]-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone has a molecular weight of 484.63 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxyethylsulfanyl)phenyl]-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone is sourced from PubChem (CID 10552882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).