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

C23H21N5O2S3 — CID 18422592

IUPAC1-(1H-imidazol-5-ylmethyl)-3-(thiophen-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)C(Cc1cccs1)CN2Cc1cnc[nH]1
InChIInChI=1S/C23H21N5O2S3/c24-11-17-5-6-22-18(9-17)13-28(33(29,30)23-4-2-8-32-23)20(10-21-3-1-7-31-21)15-27(22)14-19-12-25-16-26-19/h1-9,12,16,20H,10,13-15H2,(H,25,26)
InChIKeyXMZQVIHRXIICQK-UHFFFAOYSA-N
MW495.66 g/mol
LogP4.23
Rot. Bonds6

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

1-(1H-imidazol-5-ylmethyl)-3-(thiophen-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (PubChem CID 18422592) has the molecular formula C23H21N5O2S3 and a molecular weight of 495.66 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylmethyl)-3-(thiophen-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name1-(1H-imidazol-5-ylmethyl)-3-(thiophen-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
PubChem CID18422592
Molecular FormulaC23H21N5O2S3
Molecular Weight495.66 g/mol
Exact Mass495.09
IUPAC Name1-(1H-imidazol-5-ylmethyl)-3-(thiophen-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)C(Cc1cccs1)CN2Cc1cnc[nH]1
InChIInChI=1S/C23H21N5O2S3/c24-11-17-5-6-22-18(9-17)13-28(33(29,30)23-4-2-8-32-23)20(10-21-3-1-7-31-21)15-27(22)14-19-12-25-16-26-19/h1-9,12,16,20H,10,13-15H2,(H,25,26)
InChIKeyXMZQVIHRXIICQK-UHFFFAOYSA-N
XLogP4.23
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 135229359
(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 54149153
(3R)-3-benzyl-4-(4-hydrazinylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 142177491
(3S)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-[(1S)-1-phenylethyl]-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 23383326
(3R)-7-cyano-N-ethyl-1-(1H-imidazol-5-ylmethyl)-N-methyl-3-(2-methylidenebutyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide
CID 142177478
1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfanyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 143701591
N-benzyl-N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]benzenesulfonamide;hydrochloride
CID 11620589
(3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 54230192
N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 18177053
N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-[(3-methylphenyl)methyl]benzenesulfonamide;hydrochloride
CID 11591880
3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide
CID 142177309
4-[2-[[3-benzyl-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]ethyl]morpholine
CID 18422854

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-ylmethyl)-3-(thiophen-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The IUPAC name of 1-(1H-imidazol-5-ylmethyl)-3-(thiophen-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (CID 18422592) is 1-(1H-imidazol-5-ylmethyl)-3-(thiophen-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.
What is the SMILES notation for 1-(1H-imidazol-5-ylmethyl)-3-(thiophen-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The canonical SMILES for 1-(1H-imidazol-5-ylmethyl)-3-(thiophen-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)C(Cc1cccs1)CN2Cc1cnc[nH]1.
What is the InChIKey of 1-(1H-imidazol-5-ylmethyl)-3-(thiophen-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The InChIKey is XMZQVIHRXIICQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S3/c24-11-17-5-6-22-18(9-17)13-28(33(29,30)23-4-2-8-32-23)20(10-21-3-1-7-31-21)15-27(22)14-19-12-25-16-26-19/h1-9,12,16,20H,10,13-15H2,(H,25,26).
What are the key properties of 1-(1H-imidazol-5-ylmethyl)-3-(thiophen-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
1-(1H-imidazol-5-ylmethyl)-3-(thiophen-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile has a molecular weight of 495.66 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-ylmethyl)-3-(thiophen-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 18422592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).