(2R)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine

C23H22N4O2S — CID 42164472

IUPAC(2R)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCn1cnnc1Sc1ccc(CN2Cc3ccccc3O[C@H](c3ccccc3)C2)o1
InChIInChI=1S/C23H22N4O2S/c1-26-16-24-25-23(26)30-22-12-11-19(28-22)14-27-13-18-9-5-6-10-20(18)29-21(15-27)17-7-3-2-4-8-17/h2-12,16,21H,13-15H2,1H3/t21-/m0/s1
InChIKeyGZBKCEZTIHFZNB-NRFANRHFSA-N
MW418.52 g/mol
LogP4.70
Rot. Bonds5

About (2R)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine

(2R)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42164472) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is (2R)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name(2R)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42164472
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name(2R)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCn1cnnc1Sc1ccc(CN2Cc3ccccc3O[C@H](c3ccccc3)C2)o1
InChIInChI=1S/C23H22N4O2S/c1-26-16-24-25-23(26)30-22-12-11-19(28-22)14-27-13-18-9-5-6-10-20(18)29-21(15-27)17-7-3-2-4-8-17/h2-12,16,21H,13-15H2,1H3/t21-/m0/s1
InChIKeyGZBKCEZTIHFZNB-NRFANRHFSA-N
XLogP4.70
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Launch Full Analysis

Related Compounds

7-(cyclohexen-1-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42398473
7-(1H-inden-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42423375
(5-fluoro-2-methoxyphenyl)[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)piperidin-3-yl]methanone
CID 16191638
(3-fluoro-4-methoxyphenyl)[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-piperidinyl]methanone
CID 16192224
2-(2-methoxyphenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 45166252
7-(3,4-dihydronaphthalen-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42421617
1-(2-fluorobenzyl)-N-methyl-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-piperidinamine
CID 45201374
(3S*,4S*)-4-(4-fluorophenyl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)piperidin-3-ol
CID 50956665
2-(4-methoxy-3-methylphenyl)-5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 45247961
1-(5-Fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18145270
4-[5-[[2-(Difluoromethoxy)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine
CID 24671187
({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)amine
CID 25379026

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of (2R)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine (CID 42164472) is (2R)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for (2R)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for (2R)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine is Cn1cnnc1Sc1ccc(CN2Cc3ccccc3O[C@H](c3ccccc3)C2)o1.
What is the InChIKey of (2R)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is GZBKCEZTIHFZNB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-26-16-24-25-23(26)30-22-12-11-19(28-22)14-27-13-18-9-5-6-10-20(18)29-21(15-27)17-7-3-2-4-8-17/h2-12,16,21H,13-15H2,1H3/t21-/m0/s1.
What are the key properties of (2R)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine?
(2R)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 418.52 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42164472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).