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

C11H20N2OS — CID 106379937

IUPAC4-[(heptan-3-ylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCCCCC(CC)NCc1csc(=O)[nH]1
InChIInChI=1S/C11H20N2OS/c1-3-5-6-9(4-2)12-7-10-8-15-11(14)13-10/h8-9,12H,3-7H2,1-2H3,(H,13,14)
InChIKeyZHFWMDNGHPNIBC-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.49
Rot. Bonds7

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

4-[(heptan-3-ylamino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106379937) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 4-[(heptan-3-ylamino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(heptan-3-ylamino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106379937
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name4-[(heptan-3-ylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCCCCC(CC)NCc1csc(=O)[nH]1
InChIInChI=1S/C11H20N2OS/c1-3-5-6-9(4-2)12-7-10-8-15-11(14)13-10/h8-9,12H,3-7H2,1-2H3,(H,13,14)
InChIKeyZHFWMDNGHPNIBC-UHFFFAOYSA-N
XLogP2.49
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(heptan-3-ylamino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(heptan-3-ylamino)methyl]-3H-1,3-thiazol-2-one (CID 106379937) is 4-[(heptan-3-ylamino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(heptan-3-ylamino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(heptan-3-ylamino)methyl]-3H-1,3-thiazol-2-one is CCCCC(CC)NCc1csc(=O)[nH]1.
What is the InChIKey of 4-[(heptan-3-ylamino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is ZHFWMDNGHPNIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-3-5-6-9(4-2)12-7-10-8-15-11(14)13-10/h8-9,12H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 4-[(heptan-3-ylamino)methyl]-3H-1,3-thiazol-2-one?
4-[(heptan-3-ylamino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 228.36 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(heptan-3-ylamino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106379937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).