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

C12H19N3OS — CID 79773879

IUPAC1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azepan-2-one
SMILESCCNc1ncc(CN2CCCCCC2=O)s1
InChIInChI=1S/C12H19N3OS/c1-2-13-12-14-8-10(17-12)9-15-7-5-3-4-6-11(15)16/h8H,2-7,9H2,1H3,(H,13,14)
InChIKeySSHHXRZXEGQRHJ-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.48
Rot. Bonds4

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

1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azepan-2-one (PubChem CID 79773879) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azepan-2-one
PubChem CID79773879
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azepan-2-one
SMILESCCNc1ncc(CN2CCCCCC2=O)s1
InChIInChI=1S/C12H19N3OS/c1-2-13-12-14-8-10(17-12)9-15-7-5-3-4-6-11(15)16/h8H,2-7,9H2,1H3,(H,13,14)
InChIKeySSHHXRZXEGQRHJ-UHFFFAOYSA-N
XLogP2.48
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.48
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]azepan-2-one?
The IUPAC name of 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azepan-2-one (CID 79773879) is 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azepan-2-one.
What is the SMILES notation for 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azepan-2-one?
The canonical SMILES for 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azepan-2-one is CCNc1ncc(CN2CCCCCC2=O)s1.
What is the InChIKey of 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azepan-2-one?
The InChIKey is SSHHXRZXEGQRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-2-13-12-14-8-10(17-12)9-15-7-5-3-4-6-11(15)16/h8H,2-7,9H2,1H3,(H,13,14).
What are the key properties of 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azepan-2-one?
1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]azepan-2-one has a molecular weight of 253.37 g/mol, XLogP of 2.48, 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]azepan-2-one is sourced from PubChem (CID 79773879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).