4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine

C22H30N4OS — CID 11168282

IUPAC4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine
SMILESCOCC[C@H]1CN(C2=Nc3ccccc3Cc3sc(C(C)C)nc32)CCN1C
InChIInChI=1S/C22H30N4OS/c1-15(2)22-24-20-19(28-22)13-16-7-5-6-8-18(16)23-21(20)26-11-10-25(3)17(14-26)9-12-27-4/h5-8,15,17H,9-14H2,1-4H3/t17-/m0/s1
InChIKeySIFSJCAAMRNKNY-KRWDZBQOSA-N
MW398.58 g/mol
LogP3.90
Rot. Bonds4

About 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine

4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine (PubChem CID 11168282) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine.

Molecular Properties

Compound Name4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine
PubChem CID11168282
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine
SMILESCOCC[C@H]1CN(C2=Nc3ccccc3Cc3sc(C(C)C)nc32)CCN1C
InChIInChI=1S/C22H30N4OS/c1-15(2)22-24-20-19(28-22)13-16-7-5-6-8-18(16)23-21(20)26-11-10-25(3)17(14-26)9-12-27-4/h5-8,15,17H,9-14H2,1-4H3/t17-/m0/s1
InChIKeySIFSJCAAMRNKNY-KRWDZBQOSA-N
XLogP3.90
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3S)-3-(3-methoxypropyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine
CID 135430685
8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[3,2-c][1]benzazepine
CID 11363149
4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-ylthieno[2,3-b][1,5]benzothiazepine
CID 11465942
butanedioic acid;4-[(3S)-3-[2-(4-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-[1,3]thiazolo[4,5-c][1]benzazepine
CID 11421499
4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-methylthieno[2,3-b][1,5]benzothiazepine
CID 58758652
8-chloro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;dihydrochloride
CID 69210007
4-[(3S)-3-(2-ethoxyethyl)-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135525306
bis(4-[(3S)-4-methyl-3-(2-phenylethyl)piperazin-1-yl]-2-propan-2-yl-10H-triazolo[4,5-b][1,5]benzodiazepine);hydrate;tetrahydrochloride
CID 137194528
8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69210687
2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrochloride
CID 69211708
2-[2-[(2S)-4-(2-methyl-10H-thieno[3,2-c][1]benzazepin-4-yl)-2-(2-phenylethyl)piperazin-1-yl]ethoxy]ethanol;hydrochloride
CID 11203283
2-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-5-propan-2-yl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride
CID 69215143

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine?
The IUPAC name of 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine (CID 11168282) is 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine.
What is the SMILES notation for 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine?
The canonical SMILES for 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine is COCC[C@H]1CN(C2=Nc3ccccc3Cc3sc(C(C)C)nc32)CCN1C.
What is the InChIKey of 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine?
The InChIKey is SIFSJCAAMRNKNY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-15(2)22-24-20-19(28-22)13-16-7-5-6-8-18(16)23-21(20)26-11-10-25(3)17(14-26)9-12-27-4/h5-8,15,17H,9-14H2,1-4H3/t17-/m0/s1.
What are the key properties of 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine?
4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine has a molecular weight of 398.58 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine is sourced from PubChem (CID 11168282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).