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

C21H28Cl2N4S — CID 155513965

IUPAC6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESClc1cccc(N2CCN(CCCCN3CCc4ncsc4CC3)CC2)c1Cl
InChIInChI=1S/C21H28Cl2N4S/c22-17-4-3-5-19(21(17)23)27-14-12-26(13-15-27)9-2-1-8-25-10-6-18-20(7-11-25)28-16-24-18/h3-5,16H,1-2,6-15H2
InChIKeyPWBXUBVXWIRMLW-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.45
Rot. Bonds6

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

6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (PubChem CID 155513965) has the molecular formula C21H28Cl2N4S and a molecular weight of 439.46 g/mol. Its IUPAC name is 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.

Molecular Properties

Compound Name6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
PubChem CID155513965
Molecular FormulaC21H28Cl2N4S
Molecular Weight439.46 g/mol
Exact Mass438.14
IUPAC Name6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESClc1cccc(N2CCN(CCCCN3CCc4ncsc4CC3)CC2)c1Cl
InChIInChI=1S/C21H28Cl2N4S/c22-17-4-3-5-19(21(17)23)27-14-12-26(13-15-27)9-2-1-8-25-10-6-18-20(7-11-25)28-16-24-18/h3-5,16H,1-2,6-15H2
InChIKeyPWBXUBVXWIRMLW-UHFFFAOYSA-N
XLogP4.45
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The IUPAC name of 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (CID 155513965) is 6-[4-[4-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The canonical SMILES for 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is Clc1cccc(N2CCN(CCCCN3CCc4ncsc4CC3)CC2)c1Cl.
What is the InChIKey of 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The InChIKey is PWBXUBVXWIRMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N4S/c22-17-4-3-5-19(21(17)23)27-14-12-26(13-15-27)9-2-1-8-25-10-6-18-20(7-11-25)28-16-24-18/h3-5,16H,1-2,6-15H2.
What are the key properties of 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine has a molecular weight of 439.46 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is sourced from PubChem (CID 155513965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).