4-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[1,3]thiazolo[5,4-b][1,5]benzothiazepine

C22H21FN4S2 — CID 11441669

IUPAC4-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[1,3]thiazolo[5,4-b][1,5]benzothiazepine
SMILESFc1cccc(CC[C@H]2CN(C3=Nc4ccccc4Sc4scnc43)CCN2)c1
InChIInChI=1S/C22H21FN4S2/c23-16-5-3-4-15(12-16)8-9-17-13-27(11-10-24-17)21-20-22(28-14-25-20)29-19-7-2-1-6-18(19)26-21/h1-7,12,14,17,24H,8-11,13H2/t17-/m0/s1
InChIKeyAVECKZDBOBRSBO-KRWDZBQOSA-N
MW424.57 g/mol
LogP4.73
Rot. Bonds3

About 4-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[1,3]thiazolo[5,4-b][1,5]benzothiazepine

4-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[1,3]thiazolo[5,4-b][1,5]benzothiazepine (PubChem CID 11441669) has the molecular formula C22H21FN4S2 and a molecular weight of 424.57 g/mol. Its IUPAC name is 4-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[1,3]thiazolo[5,4-b][1,5]benzothiazepine.

Molecular Properties

Compound Name4-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[1,3]thiazolo[5,4-b][1,5]benzothiazepine
PubChem CID11441669
Molecular FormulaC22H21FN4S2
Molecular Weight424.57 g/mol
Exact Mass424.12
IUPAC Name4-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[1,3]thiazolo[5,4-b][1,5]benzothiazepine
SMILESFc1cccc(CC[C@H]2CN(C3=Nc4ccccc4Sc4scnc43)CCN2)c1
InChIInChI=1S/C22H21FN4S2/c23-16-5-3-4-15(12-16)8-9-17-13-27(11-10-24-17)21-20-22(28-14-25-20)29-19-7-2-1-6-18(19)26-21/h1-7,12,14,17,24H,8-11,13H2/t17-/m0/s1
InChIKeyAVECKZDBOBRSBO-KRWDZBQOSA-N
XLogP4.73
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-2,3-dimethyl-7-propylthieno[3,2-f][1,4]thiazepine
CID 143017976
2-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride
CID 173174456
9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 58860620
(11E,13Z)-5-ethyl-12-fluoro-8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-4-thia-2,9-diazatricyclo[8.6.0.03,7]hexadeca-1(10),3(7),5,8,11,13-hexaene;molecular hydrogen
CID 142812408
3-benzyl-1-(2,5-difluorophenyl)piperazine
CID 64925374
2-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932151
1-methyl-3-(2-phenylethyl)piperazine
CID 82470032
2-methyl-4-[(3S)-3-(2-pyridin-2-ylethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932137
2-[4-(8-fluoro-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]ethanol
CID 69215018
3-[(3-fluorophenyl)methyl]piperazine-1-carbaldehyde
CID 142506745
8-fluoro-4-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 21093540
2-benzyl-4-(8-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazine-1-carboxylic acid
CID 67079570

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[1,3]thiazolo[5,4-b][1,5]benzothiazepine?
The IUPAC name of 4-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[1,3]thiazolo[5,4-b][1,5]benzothiazepine (CID 11441669) is 4-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[1,3]thiazolo[5,4-b][1,5]benzothiazepine.
What is the SMILES notation for 4-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[1,3]thiazolo[5,4-b][1,5]benzothiazepine?
The canonical SMILES for 4-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[1,3]thiazolo[5,4-b][1,5]benzothiazepine is Fc1cccc(CC[C@H]2CN(C3=Nc4ccccc4Sc4scnc43)CCN2)c1.
What is the InChIKey of 4-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[1,3]thiazolo[5,4-b][1,5]benzothiazepine?
The InChIKey is AVECKZDBOBRSBO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21FN4S2/c23-16-5-3-4-15(12-16)8-9-17-13-27(11-10-24-17)21-20-22(28-14-25-20)29-19-7-2-1-6-18(19)26-21/h1-7,12,14,17,24H,8-11,13H2/t17-/m0/s1.
What are the key properties of 4-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[1,3]thiazolo[5,4-b][1,5]benzothiazepine?
4-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[1,3]thiazolo[5,4-b][1,5]benzothiazepine has a molecular weight of 424.57 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[1,3]thiazolo[5,4-b][1,5]benzothiazepine is sourced from PubChem (CID 11441669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).