4-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one

C15H26N2O3S — CID 106381056

IUPAC4-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCCC1CCCCC1OCC(O)CNCc1csc(=O)[nH]1
InChIInChI=1S/C15H26N2O3S/c1-2-11-5-3-4-6-14(11)20-9-13(18)8-16-7-12-10-21-15(19)17-12/h10-11,13-14,16,18H,2-9H2,1H3,(H,17,19)
InChIKeyWAZDDJPPIRIZKK-UHFFFAOYSA-N
MW314.45 g/mol
LogP1.87
Rot. Bonds8

About 4-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one

4-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106381056) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 4-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106381056
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name4-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCCC1CCCCC1OCC(O)CNCc1csc(=O)[nH]1
InChIInChI=1S/C15H26N2O3S/c1-2-11-5-3-4-6-14(11)20-9-13(18)8-16-7-12-10-21-15(19)17-12/h10-11,13-14,16,18H,2-9H2,1H3,(H,17,19)
InChIKeyWAZDDJPPIRIZKK-UHFFFAOYSA-N
XLogP1.87
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one (CID 106381056) is 4-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one is CCC1CCCCC1OCC(O)CNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is WAZDDJPPIRIZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-2-11-5-3-4-6-14(11)20-9-13(18)8-16-7-12-10-21-15(19)17-12/h10-11,13-14,16,18H,2-9H2,1H3,(H,17,19).
What are the key properties of 4-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one?
4-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 314.45 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106381056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).