5-[(3-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole

C15H19N3S — CID 112644967

IUPAC5-[(3-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
SMILESc1ccc(C2CN(Cc3cncs3)CCCN2)cc1
InChIInChI=1S/C15H19N3S/c1-2-5-13(6-3-1)15-11-18(8-4-7-17-15)10-14-9-16-12-19-14/h1-3,5-6,9,12,15,17H,4,7-8,10-11H2
InChIKeyHHYCPQLWZVJMAI-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.68
Rot. Bonds3

About 5-[(3-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole

5-[(3-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole (PubChem CID 112644967) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 5-[(3-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[(3-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
PubChem CID112644967
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name5-[(3-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
SMILESc1ccc(C2CN(Cc3cncs3)CCCN2)cc1
InChIInChI=1S/C15H19N3S/c1-2-5-13(6-3-1)15-11-18(8-4-7-17-15)10-14-9-16-12-19-14/h1-3,5-6,9,12,15,17H,4,7-8,10-11H2
InChIKeyHHYCPQLWZVJMAI-UHFFFAOYSA-N
XLogP2.68
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 5-[(3-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole (CID 112644967) is 5-[(3-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 5-[(3-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 5-[(3-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole is c1ccc(C2CN(Cc3cncs3)CCCN2)cc1.
What is the InChIKey of 5-[(3-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole?
The InChIKey is HHYCPQLWZVJMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-2-5-13(6-3-1)15-11-18(8-4-7-17-15)10-14-9-16-12-19-14/h1-3,5-6,9,12,15,17H,4,7-8,10-11H2.
What are the key properties of 5-[(3-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole?
5-[(3-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole has a molecular weight of 273.40 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 112644967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).