4-[[4-(2-methoxy-6-methylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole

C23H27N3OS — CID 70809759

IUPAC4-[[4-(2-methoxy-6-methylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
SMILESCOc1cccc(C)c1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C23H27N3OS/c1-18-8-6-11-21(27-2)22(18)26-13-7-12-25(14-15-26)16-20-17-28-23(24-20)19-9-4-3-5-10-19/h3-6,8-11,17H,7,12-16H2,1-2H3
InChIKeyKRMBPVHULGAYMV-UHFFFAOYSA-N
MW393.56 g/mol
LogP4.84
Rot. Bonds5

About 4-[[4-(2-methoxy-6-methylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole

4-[[4-(2-methoxy-6-methylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole (PubChem CID 70809759) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 4-[[4-(2-methoxy-6-methylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(2-methoxy-6-methylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
PubChem CID70809759
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name4-[[4-(2-methoxy-6-methylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
SMILESCOc1cccc(C)c1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C23H27N3OS/c1-18-8-6-11-21(27-2)22(18)26-13-7-12-25(14-15-26)16-20-17-28-23(24-20)19-9-4-3-5-10-19/h3-6,8-11,17H,7,12-16H2,1-2H3
InChIKeyKRMBPVHULGAYMV-UHFFFAOYSA-N
XLogP4.84
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(2-methoxy-6-methylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole with MolForge

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Related Compounds

3-methyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]aniline
CID 58107329
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 4826311
4-[[4-(4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809761
4-[[4-(2-ethoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809646
methyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate
CID 70809689
4-[[4-(2-ethylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809613
2-(4-methylphenyl)-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole
CID 8725468
4-[[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 90507613
4-[[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-piperidin-1-yl-1,3-thiazole
CID 70809648
2-(2-methylphenoxy)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 30463139
2-(2-methoxyphenoxy)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 30086333
4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-(4-methylphenyl)-1,3-thiazole
CID 22199471

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxy-6-methylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[[4-(2-methoxy-6-methylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole (CID 70809759) is 4-[[4-(2-methoxy-6-methylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(2-methoxy-6-methylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[[4-(2-methoxy-6-methylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole is COc1cccc(C)c1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[[4-(2-methoxy-6-methylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole?
The InChIKey is KRMBPVHULGAYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-18-8-6-11-21(27-2)22(18)26-13-7-12-25(14-15-26)16-20-17-28-23(24-20)19-9-4-3-5-10-19/h3-6,8-11,17H,7,12-16H2,1-2H3.
What are the key properties of 4-[[4-(2-methoxy-6-methylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole?
4-[[4-(2-methoxy-6-methylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole has a molecular weight of 393.56 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxy-6-methylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 70809759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).