4-[[(2-ethyl-2-methyloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one

C12H20N2O2S — CID 106379837

IUPAC4-[[(2-ethyl-2-methyloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCCC1(C)CC(NCc2csc(=O)[nH]2)CCO1
InChIInChI=1S/C12H20N2O2S/c1-3-12(2)6-9(4-5-16-12)13-7-10-8-17-11(15)14-10/h8-9,13H,3-7H2,1-2H3,(H,14,15)
InChIKeyXVMDSULMYKMVRL-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.87
Rot. Bonds4

About 4-[[(2-ethyl-2-methyloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one

4-[[(2-ethyl-2-methyloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106379837) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-[[(2-ethyl-2-methyloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(2-ethyl-2-methyloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106379837
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name4-[[(2-ethyl-2-methyloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCCC1(C)CC(NCc2csc(=O)[nH]2)CCO1
InChIInChI=1S/C12H20N2O2S/c1-3-12(2)6-9(4-5-16-12)13-7-10-8-17-11(15)14-10/h8-9,13H,3-7H2,1-2H3,(H,14,15)
InChIKeyXVMDSULMYKMVRL-UHFFFAOYSA-N
XLogP1.87
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3-ethoxyspiro[3.5]nonan-1-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379702
4-[[(2-methyloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380092
4-[[(2-propan-2-yloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380329
4-[[(2,2-dimethyloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380422
4-[[(3-ethoxyspiro[3.4]octan-1-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380437
4-[[(2-ethyloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380525
4-[[(2-propyloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380527
4-[[(2,6-dimethyloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380544
4-[(1-oxaspiro[5.5]undecan-4-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380855
4-[(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380977
4-[(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380991
4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106381072

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-ethyl-2-methyloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(2-ethyl-2-methyloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one (CID 106379837) is 4-[[(2-ethyl-2-methyloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(2-ethyl-2-methyloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(2-ethyl-2-methyloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one is CCC1(C)CC(NCc2csc(=O)[nH]2)CCO1.
What is the InChIKey of 4-[[(2-ethyl-2-methyloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is XVMDSULMYKMVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-3-12(2)6-9(4-5-16-12)13-7-10-8-17-11(15)14-10/h8-9,13H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 4-[[(2-ethyl-2-methyloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(2-ethyl-2-methyloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 256.37 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-ethyl-2-methyloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106379837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).