4-[[4-(2-ethylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole

C23H27N3S — CID 70809613

IUPAC4-[[4-(2-ethylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
SMILESCCc1ccccc1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C23H27N3S/c1-2-19-9-6-7-12-22(19)26-14-8-13-25(15-16-26)17-21-18-27-23(24-21)20-10-4-3-5-11-20/h3-7,9-12,18H,2,8,13-17H2,1H3
InChIKeyVNEPBRICJHGPNJ-UHFFFAOYSA-N
MW377.56 g/mol
LogP5.08
Rot. Bonds5

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

4-[[4-(2-ethylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole (PubChem CID 70809613) has the molecular formula C23H27N3S and a molecular weight of 377.56 g/mol. Its IUPAC name is 4-[[4-(2-ethylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(2-ethylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
PubChem CID70809613
Molecular FormulaC23H27N3S
Molecular Weight377.56 g/mol
Exact Mass377.19
IUPAC Name4-[[4-(2-ethylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
SMILESCCc1ccccc1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C23H27N3S/c1-2-19-9-6-7-12-22(19)26-14-8-13-25(15-16-26)17-21-18-27-23(24-21)20-10-4-3-5-11-20/h3-7,9-12,18H,2,8,13-17H2,1H3
InChIKeyVNEPBRICJHGPNJ-UHFFFAOYSA-N
XLogP5.08
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.56
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(2-ethoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809646
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 4826311
3-methyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]aniline
CID 58107329
4-[[4-(4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809761
2-(4-methylphenyl)-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole
CID 8725468
methyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate
CID 70809689
4-[[4-(2-methoxy-6-methylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809759
N,N-dimethyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 37105671
2-ethyl-5-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 30411659
2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 27122809
2-phenyl-4-[[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 60501855
N-ethyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyrimidin-4-amine
CID 163349475

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-ethylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[[4-(2-ethylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole (CID 70809613) is 4-[[4-(2-ethylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(2-ethylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[[4-(2-ethylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole is CCc1ccccc1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[[4-(2-ethylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole?
The InChIKey is VNEPBRICJHGPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3S/c1-2-19-9-6-7-12-22(19)26-14-8-13-25(15-16-26)17-21-18-27-23(24-21)20-10-4-3-5-11-20/h3-7,9-12,18H,2,8,13-17H2,1H3.
What are the key properties of 4-[[4-(2-ethylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole?
4-[[4-(2-ethylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole has a molecular weight of 377.56 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-ethylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 70809613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).