1-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]azepan-2-yl]propan-2-ol

C15H26N2OS — CID 114338946

IUPAC1-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]azepan-2-yl]propan-2-ol
SMILESCCc1nc(CN2CCCCCC2CC(C)O)cs1
InChIInChI=1S/C15H26N2OS/c1-3-15-16-13(11-19-15)10-17-8-6-4-5-7-14(17)9-12(2)18/h11-12,14,18H,3-10H2,1-2H3
InChIKeyMXTMXMMNKAVQLV-UHFFFAOYSA-N
MW282.45 g/mol
LogP3.22
Rot. Bonds5

About 1-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]azepan-2-yl]propan-2-ol

1-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]azepan-2-yl]propan-2-ol (PubChem CID 114338946) has the molecular formula C15H26N2OS and a molecular weight of 282.45 g/mol. Its IUPAC name is 1-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]azepan-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]azepan-2-yl]propan-2-ol
PubChem CID114338946
Molecular FormulaC15H26N2OS
Molecular Weight282.45 g/mol
Exact Mass282.18
IUPAC Name1-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]azepan-2-yl]propan-2-ol
SMILESCCc1nc(CN2CCCCCC2CC(C)O)cs1
InChIInChI=1S/C15H26N2OS/c1-3-15-16-13(11-19-15)10-17-8-6-4-5-7-14(17)9-12(2)18/h11-12,14,18H,3-10H2,1-2H3
InChIKeyMXTMXMMNKAVQLV-UHFFFAOYSA-N
XLogP3.22
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[(2-ethylazepan-1-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 104692365
1-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperidin-2-yl]propan-2-ol
CID 114338047
1-[4-[(2-propylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]ethanamine
CID 83055721
2-methyl-N-[[4-[(2-propylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 83044336
2-ethyl-4-[(2-phenylpyrrolidin-1-yl)methyl]-1,3-thiazole
CID 134050920
1-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]azepan-2-yl]propan-2-ol
CID 114338759
1-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-2-yl]propan-2-ol
CID 114338091
4-[(2-ethylazepan-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 104690534
1-[1-[(5-bromo-2-pyridinyl)methyl]azepan-2-yl]propan-2-ol
CID 114338968
1-[2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-thiazol-4-yl]propan-2-ol
CID 115088635
2-methyl-N-[[4-[(2-propylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 83046678
methyl 2-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidin-2-yl]acetate
CID 62027339

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]azepan-2-yl]propan-2-ol?
The IUPAC name of 1-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]azepan-2-yl]propan-2-ol (CID 114338946) is 1-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]azepan-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]azepan-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]azepan-2-yl]propan-2-ol is CCc1nc(CN2CCCCCC2CC(C)O)cs1.
What is the InChIKey of 1-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]azepan-2-yl]propan-2-ol?
The InChIKey is MXTMXMMNKAVQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2OS/c1-3-15-16-13(11-19-15)10-17-8-6-4-5-7-14(17)9-12(2)18/h11-12,14,18H,3-10H2,1-2H3.
What are the key properties of 1-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]azepan-2-yl]propan-2-ol?
1-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]azepan-2-yl]propan-2-ol has a molecular weight of 282.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]azepan-2-yl]propan-2-ol is sourced from PubChem (CID 114338946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).