(2S)-2-(cyclopentyloxymethyl)-4-(difluoromethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine

C20H26F2N4O3S — CID 178123255

IUPAC(2S)-2-(cyclopentyloxymethyl)-4-(difluoromethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(C(F)F)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@H](COC2CCCC2)C1
InChIInChI=1S/C20H26F2N4O3S/c21-20(22)30(27,28)25-10-15-5-1-4-8-19(15)26(11-16-9-23-14-24-16)17(12-25)13-29-18-6-2-3-7-18/h1,4-5,8-9,14,17-18,20H,2-3,6-7,10-13H2,(H,23,24)/t17-/m0/s1
InChIKeyNYQCRTYDGMRIHS-KRWDZBQOSA-N
MW440.52 g/mol
LogP3.11
Rot. Bonds7

About (2S)-2-(cyclopentyloxymethyl)-4-(difluoromethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine

(2S)-2-(cyclopentyloxymethyl)-4-(difluoromethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123255) has the molecular formula C20H26F2N4O3S and a molecular weight of 440.52 g/mol. Its IUPAC name is (2S)-2-(cyclopentyloxymethyl)-4-(difluoromethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(2S)-2-(cyclopentyloxymethyl)-4-(difluoromethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178123255
Molecular FormulaC20H26F2N4O3S
Molecular Weight440.52 g/mol
Exact Mass440.17
IUPAC Name(2S)-2-(cyclopentyloxymethyl)-4-(difluoromethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(C(F)F)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@H](COC2CCCC2)C1
InChIInChI=1S/C20H26F2N4O3S/c21-20(22)30(27,28)25-10-15-5-1-4-8-19(15)26(11-16-9-23-14-24-16)17(12-25)13-29-18-6-2-3-7-18/h1,4-5,8-9,14,17-18,20H,2-3,6-7,10-13H2,(H,23,24)/t17-/m0/s1
InChIKeyNYQCRTYDGMRIHS-KRWDZBQOSA-N
XLogP3.11
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopentyloxymethyl)-4-(difluoromethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123335
(2S)-2-(cyclopentyloxymethyl)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124211
2-[1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]acetaldehyde
CID 178123778
(2S)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-2-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123876
(2R)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-2-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123734
(2S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123652
1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride
CID 131723520
(2S)-1-(1H-imidazol-5-ylmethyl)-2-(3-phenylpropyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123749
4-(4-chloro-3-fluorophenyl)sulfonyl-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123689
(2S)-2-cyclopentyl-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123646
1-[(2S)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3,3,3-trifluoropropan-1-one
CID 178123488
[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 178123175

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopentyloxymethyl)-4-(difluoromethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (2S)-2-(cyclopentyloxymethyl)-4-(difluoromethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123255) is (2S)-2-(cyclopentyloxymethyl)-4-(difluoromethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (2S)-2-(cyclopentyloxymethyl)-4-(difluoromethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (2S)-2-(cyclopentyloxymethyl)-4-(difluoromethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(C(F)F)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@H](COC2CCCC2)C1.
What is the InChIKey of (2S)-2-(cyclopentyloxymethyl)-4-(difluoromethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is NYQCRTYDGMRIHS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26F2N4O3S/c21-20(22)30(27,28)25-10-15-5-1-4-8-19(15)26(11-16-9-23-14-24-16)17(12-25)13-29-18-6-2-3-7-18/h1,4-5,8-9,14,17-18,20H,2-3,6-7,10-13H2,(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-2-(cyclopentyloxymethyl)-4-(difluoromethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
(2S)-2-(cyclopentyloxymethyl)-4-(difluoromethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 440.52 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopentyloxymethyl)-4-(difluoromethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).