6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine

C22H32N4OS — CID 155561895

IUPAC6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESCOc1ccccc1N1CCN(CCCCN2CCc3ncsc3CC2)CC1
InChIInChI=1S/C22H32N4OS/c1-27-21-7-3-2-6-20(21)26-16-14-25(15-17-26)11-5-4-10-24-12-8-19-22(9-13-24)28-18-23-19/h2-3,6-7,18H,4-5,8-17H2,1H3
InChIKeyALPOWWDAVMFBEC-UHFFFAOYSA-N
MW400.59 g/mol
LogP3.15
Rot. Bonds7

About 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine

6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (PubChem CID 155561895) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.

Molecular Properties

Compound Name6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
PubChem CID155561895
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Name6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESCOc1ccccc1N1CCN(CCCCN2CCc3ncsc3CC2)CC1
InChIInChI=1S/C22H32N4OS/c1-27-21-7-3-2-6-20(21)26-16-14-25(15-17-26)11-5-4-10-24-12-8-19-22(9-13-24)28-18-23-19/h2-3,6-7,18H,4-5,8-17H2,1H3
InChIKeyALPOWWDAVMFBEC-UHFFFAOYSA-N
XLogP3.15
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The IUPAC name of 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (CID 155561895) is 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.
What is the SMILES notation for 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The canonical SMILES for 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is COc1ccccc1N1CCN(CCCCN2CCc3ncsc3CC2)CC1.
What is the InChIKey of 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The InChIKey is ALPOWWDAVMFBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-27-21-7-3-2-6-20(21)26-16-14-25(15-17-26)11-5-4-10-24-12-8-19-22(9-13-24)28-18-23-19/h2-3,6-7,18H,4-5,8-17H2,1H3.
What are the key properties of 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine has a molecular weight of 400.59 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is sourced from PubChem (CID 155561895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).