3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

C25H26N4O2S2 — CID 118908258

IUPAC3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)C(Cc1ccccc1)CN2Cc1cnc[nH]1
InChIInChI=1S/C25H26N4O2S2/c1-19-9-10-24-21(12-19)15-29(33(30,31)25-8-5-11-32-25)23(13-20-6-3-2-4-7-20)17-28(24)16-22-14-26-18-27-22/h2-12,14,18,23H,13,15-17H2,1H3,(H,26,27)
InChIKeyHXMNQHDGRYSTOY-UHFFFAOYSA-N
MW478.64 g/mol
LogP4.60
Rot. Bonds6

About 3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 118908258) has the molecular formula C25H26N4O2S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID118908258
Molecular FormulaC25H26N4O2S2
Molecular Weight478.64 g/mol
Exact Mass478.15
IUPAC Name3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)C(Cc1ccccc1)CN2Cc1cnc[nH]1
InChIInChI=1S/C25H26N4O2S2/c1-19-9-10-24-21(12-19)15-29(33(30,31)25-8-5-11-32-25)23(13-20-6-3-2-4-7-20)17-28(24)16-22-14-26-18-27-22/h2-12,14,18,23H,13,15-17H2,1H3,(H,26,27)
InChIKeyHXMNQHDGRYSTOY-UHFFFAOYSA-N
XLogP4.60
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Bms-214662
CID 448545
1-((1H-Imidazol-5-yl)methyl)-3-benzyl-4-(thiophen-2-ylsulfonyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 9935276
4-Benzenesulfonyl-3-benzyl-1-(3H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 10050983
3-Benzyl-1-(3H-imidazol-4-ylmethyl)-4-(propane-1-sulfonyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 10072414
4-(4-fluorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 10391432
4-(4-tert-Butyl-benzenesulfonyl)-1-(3H-imidazol-4-ylmethyl)-2-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10392194
3-Benzyl-4-(2-dimethylamino-ethanesulfonyl)-1-(3H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 10504845
3-Benzyl-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 10550114
1-(3H-Imidazol-4-ylmethyl)-4-methanesulfonyl-7-phenyl-3-pyridin-4-ylmethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10576440
1-(3H-Imidazol-4-ylmethyl)-4-methanesulfonyl-7-phenyl-3-pyridin-3-ylmethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10576441
3-Benzyl-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-7-pyridin-3-yl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10576442
3-Benzyl-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-7-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10695790

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 118908258) is 3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)C(Cc1ccccc1)CN2Cc1cnc[nH]1.
What is the InChIKey of 3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is HXMNQHDGRYSTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S2/c1-19-9-10-24-21(12-19)15-29(33(30,31)25-8-5-11-32-25)23(13-20-6-3-2-4-7-20)17-28(24)16-22-14-26-18-27-22/h2-12,14,18,23H,13,15-17H2,1H3,(H,26,27).
What are the key properties of 3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 478.64 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 118908258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).