4-[(3S)-3,4-dimethylpiperazin-1-yl]-8-fluoro-2-propan-2-yl-10H-thieno[2,3-b][1,5]benzodiazepine

C20H25FN4S — CID 71192573

IUPAC4-[(3S)-3,4-dimethylpiperazin-1-yl]-8-fluoro-2-propan-2-yl-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCC(C)c1cc2c(s1)Nc1cc(F)ccc1N=C2N1CCN(C)[C@@H](C)C1
InChIInChI=1S/C20H25FN4S/c1-12(2)18-10-15-19(25-8-7-24(4)13(3)11-25)22-16-6-5-14(21)9-17(16)23-20(15)26-18/h5-6,9-10,12-13,23H,7-8,11H2,1-4H3/t13-/m0/s1
InChIKeyVKBYGIZUHFDLJL-ZDUSSCGKSA-N
MW372.51 g/mol
LogP4.78
Rot. Bonds1

About 4-[(3S)-3,4-dimethylpiperazin-1-yl]-8-fluoro-2-propan-2-yl-10H-thieno[2,3-b][1,5]benzodiazepine

4-[(3S)-3,4-dimethylpiperazin-1-yl]-8-fluoro-2-propan-2-yl-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 71192573) has the molecular formula C20H25FN4S and a molecular weight of 372.51 g/mol. Its IUPAC name is 4-[(3S)-3,4-dimethylpiperazin-1-yl]-8-fluoro-2-propan-2-yl-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name4-[(3S)-3,4-dimethylpiperazin-1-yl]-8-fluoro-2-propan-2-yl-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID71192573
Molecular FormulaC20H25FN4S
Molecular Weight372.51 g/mol
Exact Mass372.18
IUPAC Name4-[(3S)-3,4-dimethylpiperazin-1-yl]-8-fluoro-2-propan-2-yl-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCC(C)c1cc2c(s1)Nc1cc(F)ccc1N=C2N1CCN(C)[C@@H](C)C1
InChIInChI=1S/C20H25FN4S/c1-12(2)18-10-15-19(25-8-7-24(4)13(3)11-25)22-16-6-5-14(21)9-17(16)23-20(15)26-18/h5-6,9-10,12-13,23H,7-8,11H2,1-4H3/t13-/m0/s1
InChIKeyVKBYGIZUHFDLJL-ZDUSSCGKSA-N
XLogP4.78
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrochloride
CID 69211708
8-fluoro-4-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 21093540
8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69210687
8-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 10317297
2-[4-(8-fluoro-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]ethanol
CID 69215018
2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69210072
8-fluoro-4-[3-(3-methoxypropyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69211771
4-[(3S)-3-(2-ethoxyethyl)-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135525306
8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-3-ol
CID 18422306
2-ethyl-7-fluoro-4-piperidin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135704101
2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydroiodide
CID 173063339
butanedioic acid;2-fluoro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine
CID 69213371

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3,4-dimethylpiperazin-1-yl]-8-fluoro-2-propan-2-yl-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of 4-[(3S)-3,4-dimethylpiperazin-1-yl]-8-fluoro-2-propan-2-yl-10H-thieno[2,3-b][1,5]benzodiazepine (CID 71192573) is 4-[(3S)-3,4-dimethylpiperazin-1-yl]-8-fluoro-2-propan-2-yl-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 4-[(3S)-3,4-dimethylpiperazin-1-yl]-8-fluoro-2-propan-2-yl-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for 4-[(3S)-3,4-dimethylpiperazin-1-yl]-8-fluoro-2-propan-2-yl-10H-thieno[2,3-b][1,5]benzodiazepine is CC(C)c1cc2c(s1)Nc1cc(F)ccc1N=C2N1CCN(C)[C@@H](C)C1.
What is the InChIKey of 4-[(3S)-3,4-dimethylpiperazin-1-yl]-8-fluoro-2-propan-2-yl-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is VKBYGIZUHFDLJL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25FN4S/c1-12(2)18-10-15-19(25-8-7-24(4)13(3)11-25)22-16-6-5-14(21)9-17(16)23-20(15)26-18/h5-6,9-10,12-13,23H,7-8,11H2,1-4H3/t13-/m0/s1.
What are the key properties of 4-[(3S)-3,4-dimethylpiperazin-1-yl]-8-fluoro-2-propan-2-yl-10H-thieno[2,3-b][1,5]benzodiazepine?
4-[(3S)-3,4-dimethylpiperazin-1-yl]-8-fluoro-2-propan-2-yl-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 372.51 g/mol, XLogP of 4.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3,4-dimethylpiperazin-1-yl]-8-fluoro-2-propan-2-yl-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 71192573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).