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

C25H23N5O2S2 — CID 90665658

IUPAC(3S)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@@H](Cc1ccccc1)CN2Cc1ncc[nH]1
InChIInChI=1S/C25H23N5O2S2/c26-15-20-8-9-23-21(13-20)16-30(34(31,32)25-7-4-12-33-25)22(14-19-5-2-1-3-6-19)17-29(23)18-24-27-10-11-28-24/h1-13,22H,14,16-18H2,(H,27,28)/t22-/m0/s1
InChIKeyOLUZMRATNLVQMT-QFIPXVFZSA-N
MW489.63 g/mol
LogP4.17
Rot. Bonds6

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

(3S)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (PubChem CID 90665658) has the molecular formula C25H23N5O2S2 and a molecular weight of 489.63 g/mol. Its IUPAC name is (3S)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name(3S)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
PubChem CID90665658
Molecular FormulaC25H23N5O2S2
Molecular Weight489.63 g/mol
Exact Mass489.13
IUPAC Name(3S)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@@H](Cc1ccccc1)CN2Cc1ncc[nH]1
InChIInChI=1S/C25H23N5O2S2/c26-15-20-8-9-23-21(13-20)16-30(34(31,32)25-7-4-12-33-25)22(14-19-5-2-1-3-6-19)17-29(23)18-24-27-10-11-28-24/h1-13,22H,14,16-18H2,(H,27,28)/t22-/m0/s1
InChIKeyOLUZMRATNLVQMT-QFIPXVFZSA-N
XLogP4.17
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 ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 11605384
N-benzyl-N-(2-((4-cyanophenyl)((1-methyl-1H-imidazol-5-yl)methyl)amino)ethyl)thiophene-2-sulfonamide
CID 16086171
N-[6-Cyano-1-(3-methyl-3H-imidazol-4-ylmethyl)-1,2,3,4-tetrahydro-quinolin-3-yl]-N-thiophen-3-ylmethyl-benzenesulfonamide
CID 18177125
N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-4-methyl-N-[(4-methylsulfonylphenyl)methyl]thiophene-3-sulfonamide
CID 17759521
N-[(3S)-6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 49799946
N-[(3R)-6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 49859768

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The IUPAC name of (3S)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (CID 90665658) is (3S)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.
What is the SMILES notation for (3S)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The canonical SMILES for (3S)-3-benzyl-1-(1H-imidazol-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@@H](Cc1ccccc1)CN2Cc1ncc[nH]1.
What is the InChIKey of (3S)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The InChIKey is OLUZMRATNLVQMT-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23N5O2S2/c26-15-20-8-9-23-21(13-20)16-30(34(31,32)25-7-4-12-33-25)22(14-19-5-2-1-3-6-19)17-29(23)18-24-27-10-11-28-24/h1-13,22H,14,16-18H2,(H,27,28)/t22-/m0/s1.
What are the key properties of (3S)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
(3S)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile has a molecular weight of 489.63 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 90665658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).