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

C14H23N3OS — CID 79774736

IUPAC1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one
SMILESCCCNc1ncc(CN2CCCCCCC2=O)s1
InChIInChI=1S/C14H23N3OS/c1-2-8-15-14-16-10-12(19-14)11-17-9-6-4-3-5-7-13(17)18/h10H,2-9,11H2,1H3,(H,15,16)
InChIKeyQDTGTOHDLWMPGV-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.26
Rot. Bonds5

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

1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one (PubChem CID 79774736) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is 1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one.

Molecular Properties

Compound Name1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one
PubChem CID79774736
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one
SMILESCCCNc1ncc(CN2CCCCCCC2=O)s1
InChIInChI=1S/C14H23N3OS/c1-2-8-15-14-16-10-12(19-14)11-17-9-6-4-3-5-7-13(17)18/h10H,2-9,11H2,1H3,(H,15,16)
InChIKeyQDTGTOHDLWMPGV-UHFFFAOYSA-N
XLogP3.26
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one?
The IUPAC name of 1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one (CID 79774736) is 1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one.
What is the SMILES notation for 1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one?
The canonical SMILES for 1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one is CCCNc1ncc(CN2CCCCCCC2=O)s1.
What is the InChIKey of 1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one?
The InChIKey is QDTGTOHDLWMPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-2-8-15-14-16-10-12(19-14)11-17-9-6-4-3-5-7-13(17)18/h10H,2-9,11H2,1H3,(H,15,16).
What are the key properties of 1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one?
1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one has a molecular weight of 281.42 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]azocan-2-one is sourced from PubChem (CID 79774736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).