2-ethyl-4-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperazin-4-ium-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine

C24H27FN5S+ — CID 142812354

IUPAC2-ethyl-4-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperazin-4-ium-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine
SMILESCCc1nc2c(s1)Nc1ccccc1N=C2N1CC[NH2+][C@@H](CCc2ccc(F)cc2)C1
InChIInChI=1S/C24H26FN5S/c1-2-21-29-22-23(27-19-5-3-4-6-20(19)28-24(22)31-21)30-14-13-26-18(15-30)12-9-16-7-10-17(25)11-8-16/h3-8,10-11,18,26,28H,2,9,12-15H2,1H3/p+1/t18-/m0/s1
InChIKeyQXZWLRINCCYHEA-SFHVURJKSA-O
MW436.58 g/mol
LogP3.86
Rot. Bonds4

About 2-ethyl-4-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperazin-4-ium-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine

2-ethyl-4-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperazin-4-ium-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine (PubChem CID 142812354) has the molecular formula C24H27FN5S+ and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-ethyl-4-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperazin-4-ium-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine.

Molecular Properties

Compound Name2-ethyl-4-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperazin-4-ium-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine
PubChem CID142812354
Molecular FormulaC24H27FN5S+
Molecular Weight436.58 g/mol
Exact Mass436.20
IUPAC Name2-ethyl-4-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperazin-4-ium-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine
SMILESCCc1nc2c(s1)Nc1ccccc1N=C2N1CC[NH2+][C@@H](CCc2ccc(F)cc2)C1
InChIInChI=1S/C24H26FN5S/c1-2-21-29-22-23(27-19-5-3-4-6-20(19)28-24(22)31-21)30-14-13-26-18(15-30)12-9-16-7-10-17(25)11-8-16/h3-8,10-11,18,26,28H,2,9,12-15H2,1H3/p+1/t18-/m0/s1
InChIKeyQXZWLRINCCYHEA-SFHVURJKSA-O
XLogP3.86
TPSA57.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperazin-4-ium-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine?
The IUPAC name of 2-ethyl-4-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperazin-4-ium-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine (CID 142812354) is 2-ethyl-4-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperazin-4-ium-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine.
What is the SMILES notation for 2-ethyl-4-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperazin-4-ium-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine?
The canonical SMILES for 2-ethyl-4-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperazin-4-ium-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine is CCc1nc2c(s1)Nc1ccccc1N=C2N1CC[NH2+][C@@H](CCc2ccc(F)cc2)C1.
What is the InChIKey of 2-ethyl-4-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperazin-4-ium-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine?
The InChIKey is QXZWLRINCCYHEA-SFHVURJKSA-O. The full InChI is InChI=1S/C24H26FN5S/c1-2-21-29-22-23(27-19-5-3-4-6-20(19)28-24(22)31-21)30-14-13-26-18(15-30)12-9-16-7-10-17(25)11-8-16/h3-8,10-11,18,26,28H,2,9,12-15H2,1H3/p+1/t18-/m0/s1.
What are the key properties of 2-ethyl-4-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperazin-4-ium-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine?
2-ethyl-4-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperazin-4-ium-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine has a molecular weight of 436.58 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperazin-4-ium-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine is sourced from PubChem (CID 142812354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).