1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one

C13H21N3OS — CID 79774646

IUPAC1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one
SMILESCCNc1ncc(CN2CCCCCCC2=O)s1
InChIInChI=1S/C13H21N3OS/c1-2-14-13-15-9-11(18-13)10-16-8-6-4-3-5-7-12(16)17/h9H,2-8,10H2,1H3,(H,14,15)
InChIKeyYOEOSGDARAMZTA-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.87
Rot. Bonds4

About 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one

1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one (PubChem CID 79774646) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one.

Molecular Properties

Compound Name1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one
PubChem CID79774646
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one
SMILESCCNc1ncc(CN2CCCCCCC2=O)s1
InChIInChI=1S/C13H21N3OS/c1-2-14-13-15-9-11(18-13)10-16-8-6-4-3-5-7-12(16)17/h9H,2-8,10H2,1H3,(H,14,15)
InChIKeyYOEOSGDARAMZTA-UHFFFAOYSA-N
XLogP2.87
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one?
The IUPAC name of 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one (CID 79774646) is 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one.
What is the SMILES notation for 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one?
The canonical SMILES for 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one is CCNc1ncc(CN2CCCCCCC2=O)s1.
What is the InChIKey of 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one?
The InChIKey is YOEOSGDARAMZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-2-14-13-15-9-11(18-13)10-16-8-6-4-3-5-7-12(16)17/h9H,2-8,10H2,1H3,(H,14,15).
What are the key properties of 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one?
1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one has a molecular weight of 267.40 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one is sourced from PubChem (CID 79774646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).