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

C18H17N5S2 — CID 143701591

IUPAC1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfanyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(Sc1cccs1)CCN2Cc1cnc[nH]1
InChIInChI=1S/C18H17N5S2/c19-9-14-3-4-17-15(8-14)11-23(25-18-2-1-7-24-18)6-5-22(17)12-16-10-20-13-21-16/h1-4,7-8,10,13H,5-6,11-12H2,(H,20,21)
InChIKeyWVMKYKRKMDFLON-UHFFFAOYSA-N
MW367.50 g/mol
LogP3.87
Rot. Bonds4

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

1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfanyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (PubChem CID 143701591) has the molecular formula C18H17N5S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfanyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfanyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
PubChem CID143701591
Molecular FormulaC18H17N5S2
Molecular Weight367.50 g/mol
Exact Mass367.09
IUPAC Name1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfanyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(Sc1cccs1)CCN2Cc1cnc[nH]1
InChIInChI=1S/C18H17N5S2/c19-9-14-3-4-17-15(8-14)11-23(25-18-2-1-7-24-18)6-5-22(17)12-16-10-20-13-21-16/h1-4,7-8,10,13H,5-6,11-12H2,(H,20,21)
InChIKeyWVMKYKRKMDFLON-UHFFFAOYSA-N
XLogP3.87
TPSA58.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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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
1-(1H-imidazol-5-ylmethyl)-3-(thiophen-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 18422592
N-benzyl-N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]benzenesulfonamide;hydrochloride
CID 11620589
(3S)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-[(1S)-1-phenylethyl]-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 23383326
1-(1H-imidazol-5-ylmethyl)-6-thiophen-2-yl-2,3-dihydroindole
CID 59435411
(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 54149153
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
(3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride
CID 131723522
(3R)-3-benzyl-4-(4-hydrazinylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 142177491
1-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydroindole
CID 24951527
(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

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfanyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The IUPAC name of 1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfanyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (CID 143701591) is 1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfanyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.
What is the SMILES notation for 1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfanyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The canonical SMILES for 1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfanyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is N#Cc1ccc2c(c1)CN(Sc1cccs1)CCN2Cc1cnc[nH]1.
What is the InChIKey of 1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfanyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The InChIKey is WVMKYKRKMDFLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S2/c19-9-14-3-4-17-15(8-14)11-23(25-18-2-1-7-24-18)6-5-22(17)12-16-10-20-13-21-16/h1-4,7-8,10,13H,5-6,11-12H2,(H,20,21).
What are the key properties of 1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfanyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfanyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile has a molecular weight of 367.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfanyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 143701591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).