6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one

C25H34N4O2S — CID 157015083

IUPAC6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one
SMILESO=C1CC2CCCCN2CCCCN(C(=O)Cc2csc(-c3ccccc3)n2)CCCN1
InChIInChI=1S/C25H34N4O2S/c30-23-18-22-11-4-5-13-28(22)14-6-7-15-29(16-8-12-26-23)24(31)17-21-19-32-25(27-21)20-9-2-1-3-10-20/h1-3,9-10,19,22H,4-8,11-18H2,(H,26,30)
InChIKeyYTYSWWIKRUHBJJ-UHFFFAOYSA-N
MW454.64 g/mol
LogP3.73
Rot. Bonds3

About 6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one

6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one (PubChem CID 157015083) has the molecular formula C25H34N4O2S and a molecular weight of 454.64 g/mol. Its IUPAC name is 6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one.

Molecular Properties

Compound Name6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one
PubChem CID157015083
Molecular FormulaC25H34N4O2S
Molecular Weight454.64 g/mol
Exact Mass454.24
IUPAC Name6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one
SMILESO=C1CC2CCCCN2CCCCN(C(=O)Cc2csc(-c3ccccc3)n2)CCCN1
InChIInChI=1S/C25H34N4O2S/c30-23-18-22-11-4-5-13-28(22)14-6-7-15-29(16-8-12-26-23)24(31)17-21-19-32-25(27-21)20-9-2-1-3-10-20/h1-3,9-10,19,22H,4-8,11-18H2,(H,26,30)
InChIKeyYTYSWWIKRUHBJJ-UHFFFAOYSA-N
XLogP3.73
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one with MolForge

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Related Compounds

2-(2-phenyl-1,3-thiazol-4-yl)-1-piperazin-1-ylethanone
CID 39286705
(3S)-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 29136377
N,N-dimethyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-4-carboxamide
CID 78779340
1-(azepan-1-yl)-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone
CID 39080861
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)ethanone
CID 134020651
1-(4-benzylpiperidin-1-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 39081188
1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid
CID 119175967
1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone
CID 55374619
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 131934429
5-(3-methylbutanoyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157013855
2-(2-phenyl-1,3-thiazol-4-yl)-1-(4-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 166104722
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 51181873

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one?
The IUPAC name of 6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one (CID 157015083) is 6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one.
What is the SMILES notation for 6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one?
The canonical SMILES for 6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one is O=C1CC2CCCCN2CCCCN(C(=O)Cc2csc(-c3ccccc3)n2)CCCN1.
What is the InChIKey of 6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one?
The InChIKey is YTYSWWIKRUHBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2S/c30-23-18-22-11-4-5-13-28(22)14-6-7-15-29(16-8-12-26-23)24(31)17-21-19-32-25(27-21)20-9-2-1-3-10-20/h1-3,9-10,19,22H,4-8,11-18H2,(H,26,30).
What are the key properties of 6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one?
6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one has a molecular weight of 454.64 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one is sourced from PubChem (CID 157015083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).