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

C25H23N5O2S2 — CID 67203633

IUPAC3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-2-carbonitrile
SMILESN#CC1C(Cc2ccccc2)N(S(=O)(=O)c2cccs2)Cc2ccccc2N1Cc1cnc[nH]1
InChIInChI=1S/C25H23N5O2S2/c26-14-24-23(13-19-7-2-1-3-8-19)30(34(31,32)25-11-6-12-33-25)16-20-9-4-5-10-22(20)29(24)17-21-15-27-18-28-21/h1-12,15,18,23-24H,13,16-17H2,(H,27,28)
InChIKeyASCMBBPXUUDBDE-UHFFFAOYSA-N
MW489.63 g/mol
LogP4.19
Rot. Bonds6

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

3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-2-carbonitrile (PubChem CID 67203633) has the molecular formula C25H23N5O2S2 and a molecular weight of 489.63 g/mol. Its IUPAC name is 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-2-carbonitrile.

Molecular Properties

Compound Name3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-2-carbonitrile
PubChem CID67203633
Molecular FormulaC25H23N5O2S2
Molecular Weight489.63 g/mol
Exact Mass489.13
IUPAC Name3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-2-carbonitrile
SMILESN#CC1C(Cc2ccccc2)N(S(=O)(=O)c2cccs2)Cc2ccccc2N1Cc1cnc[nH]1
InChIInChI=1S/C25H23N5O2S2/c26-14-24-23(13-19-7-2-1-3-8-19)30(34(31,32)25-11-6-12-33-25)16-20-9-4-5-10-22(20)29(24)17-21-15-27-18-28-21/h1-12,15,18,23-24H,13,16-17H2,(H,27,28)
InChIKeyASCMBBPXUUDBDE-UHFFFAOYSA-N
XLogP4.19
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-2-carbonitrile?
The IUPAC name of 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-2-carbonitrile (CID 67203633) is 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-2-carbonitrile.
What is the SMILES notation for 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-2-carbonitrile?
The canonical SMILES for 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-2-carbonitrile is N#CC1C(Cc2ccccc2)N(S(=O)(=O)c2cccs2)Cc2ccccc2N1Cc1cnc[nH]1.
What is the InChIKey of 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-2-carbonitrile?
The InChIKey is ASCMBBPXUUDBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S2/c26-14-24-23(13-19-7-2-1-3-8-19)30(34(31,32)25-11-6-12-33-25)16-20-9-4-5-10-22(20)29(24)17-21-15-27-18-28-21/h1-12,15,18,23-24H,13,16-17H2,(H,27,28).
What are the key properties of 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-2-carbonitrile?
3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-2-carbonitrile has a molecular weight of 489.63 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-2-carbonitrile is sourced from PubChem (CID 67203633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).