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

C16H21N3S — CID 64949839

IUPAC2-[1-(3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole
SMILESCC(c1nccs1)N1CCCNC(c2ccccc2)C1
InChIInChI=1S/C16H21N3S/c1-13(16-18-9-11-20-16)19-10-5-8-17-15(12-19)14-6-3-2-4-7-14/h2-4,6-7,9,11,13,15,17H,5,8,10,12H2,1H3
InChIKeyGBHXRNAIKXUHNX-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.24
Rot. Bonds3

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

2-[1-(3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole (PubChem CID 64949839) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-[1-(3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole
PubChem CID64949839
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name2-[1-(3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole
SMILESCC(c1nccs1)N1CCCNC(c2ccccc2)C1
InChIInChI=1S/C16H21N3S/c1-13(16-18-9-11-20-16)19-10-5-8-17-15(12-19)14-6-3-2-4-7-14/h2-4,6-7,9,11,13,15,17H,5,8,10,12H2,1H3
InChIKeyGBHXRNAIKXUHNX-UHFFFAOYSA-N
XLogP3.24
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole?
The IUPAC name of 2-[1-(3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole (CID 64949839) is 2-[1-(3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole?
The canonical SMILES for 2-[1-(3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole is CC(c1nccs1)N1CCCNC(c2ccccc2)C1.
What is the InChIKey of 2-[1-(3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole?
The InChIKey is GBHXRNAIKXUHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-13(16-18-9-11-20-16)19-10-5-8-17-15(12-19)14-6-3-2-4-7-14/h2-4,6-7,9,11,13,15,17H,5,8,10,12H2,1H3.
What are the key properties of 2-[1-(3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole?
2-[1-(3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole has a molecular weight of 287.43 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole is sourced from PubChem (CID 64949839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).