4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole

C25H28N4OS — CID 163878150

IUPAC4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole
SMILESCOc1ccc2cccnc2c1N1CCCN(CC2CSC(c3ccccc3)=N2)CC1
InChIInChI=1S/C25H28N4OS/c1-30-22-11-10-19-9-5-12-26-23(19)24(22)29-14-6-13-28(15-16-29)17-21-18-31-25(27-21)20-7-3-2-4-8-20/h2-5,7-12,21H,6,13-18H2,1H3
InChIKeyPQSJJCQADPLBOC-UHFFFAOYSA-N
MW432.59 g/mol
LogP4.32
Rot. Bonds5

About 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole

4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole (PubChem CID 163878150) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole
PubChem CID163878150
Molecular FormulaC25H28N4OS
Molecular Weight432.59 g/mol
Exact Mass432.20
IUPAC Name4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole
SMILESCOc1ccc2cccnc2c1N1CCCN(CC2CSC(c3ccccc3)=N2)CC1
InChIInChI=1S/C25H28N4OS/c1-30-22-11-10-19-9-5-12-26-23(19)24(22)29-14-6-13-28(15-16-29)17-21-18-31-25(27-21)20-7-3-2-4-8-20/h2-5,7-12,21H,6,13-18H2,1H3
InChIKeyPQSJJCQADPLBOC-UHFFFAOYSA-N
XLogP4.32
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole?
The IUPAC name of 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole (CID 163878150) is 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole is COc1ccc2cccnc2c1N1CCCN(CC2CSC(c3ccccc3)=N2)CC1.
What is the InChIKey of 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole?
The InChIKey is PQSJJCQADPLBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4OS/c1-30-22-11-10-19-9-5-12-26-23(19)24(22)29-14-6-13-28(15-16-29)17-21-18-31-25(27-21)20-7-3-2-4-8-20/h2-5,7-12,21H,6,13-18H2,1H3.
What are the key properties of 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole?
4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole has a molecular weight of 432.59 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 163878150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).