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

C15H28N2O3S — CID 106381013

IUPAC4-[[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCCCCC(CC)COCC(O)CNCc1csc(=O)[nH]1
InChIInChI=1S/C15H28N2O3S/c1-3-5-6-12(4-2)9-20-10-14(18)8-16-7-13-11-21-15(19)17-13/h11-12,14,16,18H,3-10H2,1-2H3,(H,17,19)
InChIKeyXGQRNQIIXYYQGF-UHFFFAOYSA-N
MW316.47 g/mol
LogP2.12
Rot. Bonds12

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

4-[[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106381013) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is 4-[[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106381013
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Name4-[[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCCCCC(CC)COCC(O)CNCc1csc(=O)[nH]1
InChIInChI=1S/C15H28N2O3S/c1-3-5-6-12(4-2)9-20-10-14(18)8-16-7-13-11-21-15(19)17-13/h11-12,14,16,18H,3-10H2,1-2H3,(H,17,19)
InChIKeyXGQRNQIIXYYQGF-UHFFFAOYSA-N
XLogP2.12
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one (CID 106381013) is 4-[[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one is CCCCC(CC)COCC(O)CNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is XGQRNQIIXYYQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-3-5-6-12(4-2)9-20-10-14(18)8-16-7-13-11-21-15(19)17-13/h11-12,14,16,18H,3-10H2,1-2H3,(H,17,19).
What are the key properties of 4-[[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one?
4-[[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 316.47 g/mol, XLogP of 2.12, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106381013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).