1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

C25H26N4O2S2 — CID 11605384

IUPAC1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1cccs1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1
InChIInChI=1S/C25H26N4O2S2/c30-33(31,25-11-6-14-32-25)28-16-21-9-4-5-10-24(21)29(17-22-15-26-19-27-22)23(18-28)13-12-20-7-2-1-3-8-20/h1-11,14-15,19,23H,12-13,16-18H2,(H,26,27)
InChIKeyDUQYLOPGLOOVAP-UHFFFAOYSA-N
MW478.64 g/mol
LogP4.68
Rot. Bonds7

About 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 11605384) has the molecular formula C25H26N4O2S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID11605384
Molecular FormulaC25H26N4O2S2
Molecular Weight478.64 g/mol
Exact Mass478.15
IUPAC Name1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1cccs1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1
InChIInChI=1S/C25H26N4O2S2/c30-33(31,25-11-6-14-32-25)28-16-21-9-4-5-10-24(21)29(17-22-15-26-19-27-22)23(18-28)13-12-20-7-2-1-3-8-20/h1-11,14-15,19,23H,12-13,16-18H2,(H,26,27)
InChIKeyDUQYLOPGLOOVAP-UHFFFAOYSA-N
XLogP4.68
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 11605384) is 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(c1cccs1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.
What is the InChIKey of 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is DUQYLOPGLOOVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S2/c30-33(31,25-11-6-14-32-25)28-16-21-9-4-5-10-24(21)29(17-22-15-26-19-27-22)23(18-28)13-12-20-7-2-1-3-8-20/h1-11,14-15,19,23H,12-13,16-18H2,(H,26,27).
What are the key properties of 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 478.64 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 11605384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).