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

C17H23N3S — CID 64949643

IUPAC2-[1-(3-methyl-3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole
SMILESCC(c1nccs1)N1CCCNC(C)(c2ccccc2)C1
InChIInChI=1S/C17H23N3S/c1-14(16-18-10-12-21-16)20-11-6-9-19-17(2,13-20)15-7-4-3-5-8-15/h3-5,7-8,10,12,14,19H,6,9,11,13H2,1-2H3
InChIKeyAJHFJRDZFGVXKJ-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.41
Rot. Bonds3

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

2-[1-(3-methyl-3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole (PubChem CID 64949643) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-[1-(3-methyl-3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(3-methyl-3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole
PubChem CID64949643
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name2-[1-(3-methyl-3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole
SMILESCC(c1nccs1)N1CCCNC(C)(c2ccccc2)C1
InChIInChI=1S/C17H23N3S/c1-14(16-18-10-12-21-16)20-11-6-9-19-17(2,13-20)15-7-4-3-5-8-15/h3-5,7-8,10,12,14,19H,6,9,11,13H2,1-2H3
InChIKeyAJHFJRDZFGVXKJ-UHFFFAOYSA-N
XLogP3.41
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methyl-3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole?
The IUPAC name of 2-[1-(3-methyl-3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole (CID 64949643) is 2-[1-(3-methyl-3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(3-methyl-3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole?
The canonical SMILES for 2-[1-(3-methyl-3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole is CC(c1nccs1)N1CCCNC(C)(c2ccccc2)C1.
What is the InChIKey of 2-[1-(3-methyl-3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole?
The InChIKey is AJHFJRDZFGVXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-14(16-18-10-12-21-16)20-11-6-9-19-17(2,13-20)15-7-4-3-5-8-15/h3-5,7-8,10,12,14,19H,6,9,11,13H2,1-2H3.
What are the key properties of 2-[1-(3-methyl-3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole?
2-[1-(3-methyl-3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole has a molecular weight of 301.46 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methyl-3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole is sourced from PubChem (CID 64949643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).