5-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-2,3-dimethyl-7-propylthieno[3,2-f][1,4]thiazepine

C24H30FN3S2 — CID 143017976

IUPAC5-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-2,3-dimethyl-7-propylthieno[3,2-f][1,4]thiazepine
SMILESCCCc1cc2c(s1)SC(C)=C(C)N=C2N1CCN[C@@H](CCc2cccc(F)c2)C1
InChIInChI=1S/C24H30FN3S2/c1-4-6-21-14-22-23(27-16(2)17(3)29-24(22)30-21)28-12-11-26-20(15-28)10-9-18-7-5-8-19(25)13-18/h5,7-8,13-14,20,26H,4,6,9-12,15H2,1-3H3/t20-/m0/s1
InChIKeyWCCRAPOHLFKAFD-FQEVSTJZSA-N
MW443.66 g/mol
LogP5.85
Rot. Bonds5

About 5-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-2,3-dimethyl-7-propylthieno[3,2-f][1,4]thiazepine

5-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-2,3-dimethyl-7-propylthieno[3,2-f][1,4]thiazepine (PubChem CID 143017976) has the molecular formula C24H30FN3S2 and a molecular weight of 443.66 g/mol. Its IUPAC name is 5-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-2,3-dimethyl-7-propylthieno[3,2-f][1,4]thiazepine.

Molecular Properties

Compound Name5-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-2,3-dimethyl-7-propylthieno[3,2-f][1,4]thiazepine
PubChem CID143017976
Molecular FormulaC24H30FN3S2
Molecular Weight443.66 g/mol
Exact Mass443.19
IUPAC Name5-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-2,3-dimethyl-7-propylthieno[3,2-f][1,4]thiazepine
SMILESCCCc1cc2c(s1)SC(C)=C(C)N=C2N1CCN[C@@H](CCc2cccc(F)c2)C1
InChIInChI=1S/C24H30FN3S2/c1-4-6-21-14-22-23(27-16(2)17(3)29-24(22)30-21)28-12-11-26-20(15-28)10-9-18-7-5-8-19(25)13-18/h5,7-8,13-14,20,26H,4,6,9-12,15H2,1-3H3/t20-/m0/s1
InChIKeyWCCRAPOHLFKAFD-FQEVSTJZSA-N
XLogP5.85
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.66
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
4-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[1,3]thiazolo[5,4-b][1,5]benzothiazepine
CID 11441669
9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 58860620
2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69210072
2-[4-(8-fluoro-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]ethanol
CID 69215018
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-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932151
1-(2,4-difluorophenyl)-3-propylpiperazine
CID 64925789
8-fluoro-4-[3-(3-methoxypropyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69211771
2-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride
CID 173174456
1-(4-fluoro-2-iodophenyl)-3-propylpiperazine
CID 79771519
butanedioic acid;3-fluoro-8-propan-2-yl-6-[(3S)-3-propylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;methanol
CID 161373411

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-2,3-dimethyl-7-propylthieno[3,2-f][1,4]thiazepine?
The IUPAC name of 5-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-2,3-dimethyl-7-propylthieno[3,2-f][1,4]thiazepine (CID 143017976) is 5-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-2,3-dimethyl-7-propylthieno[3,2-f][1,4]thiazepine.
What is the SMILES notation for 5-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-2,3-dimethyl-7-propylthieno[3,2-f][1,4]thiazepine?
The canonical SMILES for 5-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-2,3-dimethyl-7-propylthieno[3,2-f][1,4]thiazepine is CCCc1cc2c(s1)SC(C)=C(C)N=C2N1CCN[C@@H](CCc2cccc(F)c2)C1.
What is the InChIKey of 5-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-2,3-dimethyl-7-propylthieno[3,2-f][1,4]thiazepine?
The InChIKey is WCCRAPOHLFKAFD-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30FN3S2/c1-4-6-21-14-22-23(27-16(2)17(3)29-24(22)30-21)28-12-11-26-20(15-28)10-9-18-7-5-8-19(25)13-18/h5,7-8,13-14,20,26H,4,6,9-12,15H2,1-3H3/t20-/m0/s1.
What are the key properties of 5-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-2,3-dimethyl-7-propylthieno[3,2-f][1,4]thiazepine?
5-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-2,3-dimethyl-7-propylthieno[3,2-f][1,4]thiazepine has a molecular weight of 443.66 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-2,3-dimethyl-7-propylthieno[3,2-f][1,4]thiazepine is sourced from PubChem (CID 143017976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).