4-[(3-methoxybutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one

C9H16N2O2S — CID 106380102

IUPAC4-[(3-methoxybutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCOC(C)C(C)NCc1csc(=O)[nH]1
InChIInChI=1S/C9H16N2O2S/c1-6(7(2)13-3)10-4-8-5-14-9(12)11-8/h5-7,10H,4H2,1-3H3,(H,11,12)
InChIKeyALQMEPWNHJXRPT-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.95
Rot. Bonds5

About 4-[(3-methoxybutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one

4-[(3-methoxybutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380102) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-[(3-methoxybutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(3-methoxybutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106380102
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name4-[(3-methoxybutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCOC(C)C(C)NCc1csc(=O)[nH]1
InChIInChI=1S/C9H16N2O2S/c1-6(7(2)13-3)10-4-8-5-14-9(12)11-8/h5-7,10H,4H2,1-3H3,(H,11,12)
InChIKeyALQMEPWNHJXRPT-UHFFFAOYSA-N
XLogP0.95
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxybutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(3-methoxybutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one (CID 106380102) is 4-[(3-methoxybutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(3-methoxybutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(3-methoxybutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one is COC(C)C(C)NCc1csc(=O)[nH]1.
What is the InChIKey of 4-[(3-methoxybutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is ALQMEPWNHJXRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-6(7(2)13-3)10-4-8-5-14-9(12)11-8/h5-7,10H,4H2,1-3H3,(H,11,12).
What are the key properties of 4-[(3-methoxybutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one?
4-[(3-methoxybutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 216.31 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxybutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).