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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Related Compounds

CID 595758
CID 595758
CID 118190306
CID 118190306
CID 2932203
CID 2932203
CID 20773071
CID 20773071
CID 44414748
CID 44414748
CID 595757
CID 595757
CID 1479744
CID 1479744
CID 118190177
CID 118190177
CID 118190180
CID 118190180
CID 118190302
CID 118190302
CID 118190495
CID 118190495
CID 118190500
CID 118190500

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).