5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one

C13H21N3OS — CID 122563665

IUPAC5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one
SMILESCCCc1nc(CNC2CCNC(=O)CC2)cs1
InChIInChI=1S/C13H21N3OS/c1-2-3-13-16-11(9-18-13)8-15-10-4-5-12(17)14-7-6-10/h9-10,15H,2-8H2,1H3,(H,14,17)
InChIKeyOILHCIWKSVLWOJ-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.85
Rot. Bonds5

About 5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one

5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one (PubChem CID 122563665) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one.

Molecular Properties

Compound Name5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one
PubChem CID122563665
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one
SMILESCCCc1nc(CNC2CCNC(=O)CC2)cs1
InChIInChI=1S/C13H21N3OS/c1-2-3-13-16-11(9-18-13)8-15-10-4-5-12(17)14-7-6-10/h9-10,15H,2-8H2,1H3,(H,14,17)
InChIKeyOILHCIWKSVLWOJ-UHFFFAOYSA-N
XLogP1.85
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one
CID 125441249
5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylamino]azepan-2-one
CID 122557128
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119155076
ethyl (3R)-3-[(2-propyl-1,3-thiazol-4-yl)methylamino]pyrrolidine-1-carboxylate
CID 125448097
N-[(2-propyl-1,3-thiazol-4-yl)methyl]propan-2-amine
CID 60726594
N-[[4-(propoxymethyl)-1,3-thiazol-2-yl]methyl]cyclopropanamine
CID 62450778
N-[[1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 63848766
N-[[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 55096147
N-[[4-(butoxymethyl)-1,3-thiazol-2-yl]methyl]cyclopropanamine
CID 62451710
5-(thiadiazol-4-ylmethylamino)piperidin-2-one
CID 63662075
4-(piperidin-2-ylmethyl)-2-propyl-1,3-thiazole
CID 116888787
[4-[(2-ethyl-1,3-thiazol-4-yl)methylamino]piperidin-1-yl]-pyridin-4-ylmethanone
CID 47619089

Frequently Asked Questions

What is the IUPAC name of 5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one?
The IUPAC name of 5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one (CID 122563665) is 5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one.
What is the SMILES notation for 5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one?
The canonical SMILES for 5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one is CCCc1nc(CNC2CCNC(=O)CC2)cs1.
What is the InChIKey of 5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one?
The InChIKey is OILHCIWKSVLWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-2-3-13-16-11(9-18-13)8-15-10-4-5-12(17)14-7-6-10/h9-10,15H,2-8H2,1H3,(H,14,17).
What are the key properties of 5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one?
5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one has a molecular weight of 267.40 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one is sourced from PubChem (CID 122563665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).