4-(4-methoxyphenyl)-2-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-2,3-dihydro-1,5-benzothiazepine

C35H32N4OS — CID 139235865

IUPAC4-(4-methoxyphenyl)-2-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-2,3-dihydro-1,5-benzothiazepine
SMILESCOc1ccc(C2=Nc3ccccc3SC(c3cc4ccccc4nc3N3CCN(c4ccccc4)CC3)C2)cc1
InChIInChI=1S/C35H32N4OS/c1-40-28-17-15-25(16-18-28)32-24-34(41-33-14-8-7-13-31(33)36-32)29-23-26-9-5-6-12-30(26)37-35(29)39-21-19-38(20-22-39)27-10-3-2-4-11-27/h2-18,23,34H,19-22,24H2,1H3
InChIKeyQENXOSPQEVQBIC-UHFFFAOYSA-N
MW556.74 g/mol
LogP7.93
Rot. Bonds5

About 4-(4-methoxyphenyl)-2-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-2,3-dihydro-1,5-benzothiazepine

4-(4-methoxyphenyl)-2-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-2,3-dihydro-1,5-benzothiazepine (PubChem CID 139235865) has the molecular formula C35H32N4OS and a molecular weight of 556.74 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-2,3-dihydro-1,5-benzothiazepine
PubChem CID139235865
Molecular FormulaC35H32N4OS
Molecular Weight556.74 g/mol
Exact Mass556.23
IUPAC Name4-(4-methoxyphenyl)-2-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-2,3-dihydro-1,5-benzothiazepine
SMILESCOc1ccc(C2=Nc3ccccc3SC(c3cc4ccccc4nc3N3CCN(c4ccccc4)CC3)C2)cc1
InChIInChI=1S/C35H32N4OS/c1-40-28-17-15-25(16-18-28)32-24-34(41-33-14-8-7-13-31(33)36-32)29-23-26-9-5-6-12-30(26)37-35(29)39-21-19-38(20-22-39)27-10-3-2-4-11-27/h2-18,23,34H,19-22,24H2,1H3
InChIKeyQENXOSPQEVQBIC-UHFFFAOYSA-N
XLogP7.93
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.74
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-Methoxyphenyl)piperazin-1-yl]-4-methylquinoline
CID 4884632
4-[4-(4-Methoxyphenyl)piperazin-1-yl]-2-thiophen-2-ylquinazoline
CID 2566280
2-{4-[(4-Methoxyphenyl)sulfonyl]piperazin-1-yl}-4-methylquinoline
CID 17587530
9-methoxy-6H-quinolino[3,2-b][1,4]benzothiazine
CID 102363107
3-(4-Fluorophenyl)-2-[4-(4-methoxyphenyl)piperidin-1-yl]quinoline
CID 174699647
2-(4-methoxyphenyl)-4-methyl-10H-pyrido[3,2-b][1,4]benzothiazine
CID 14316854
1-(4-Methoxyphenyl)-3a-phenyl-5-[2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
CID 139228627
4-(4-Methoxyphenyl)-2-(2-phenylsulfanylquinolin-3-yl)-2,3-dihydro-1,5-benzothiazepine
CID 139230809
1-(4-Methoxyphenyl)-3a-phenyl-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
CID 139230812
N-(4-methoxyphenyl)-1-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]methanimine
CID 139234636
1,3a-Diphenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
CID 139235866
1-(4-Methylphenyl)-3a-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
CID 139235868

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 4-(4-methoxyphenyl)-2-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-2,3-dihydro-1,5-benzothiazepine (CID 139235865) is 4-(4-methoxyphenyl)-2-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 4-(4-methoxyphenyl)-2-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-2,3-dihydro-1,5-benzothiazepine is COc1ccc(C2=Nc3ccccc3SC(c3cc4ccccc4nc3N3CCN(c4ccccc4)CC3)C2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is QENXOSPQEVQBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4OS/c1-40-28-17-15-25(16-18-28)32-24-34(41-33-14-8-7-13-31(33)36-32)29-23-26-9-5-6-12-30(26)37-35(29)39-21-19-38(20-22-39)27-10-3-2-4-11-27/h2-18,23,34H,19-22,24H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-2-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-2,3-dihydro-1,5-benzothiazepine?
4-(4-methoxyphenyl)-2-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 556.74 g/mol, XLogP of 7.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 139235865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).