2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]butanamide

C24H24N4OS2 — CID 127028125

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]butanamide
SMILESCCC(Sc1nc(C)cc(C)n1)C(=O)Nc1ncc(Cc2cccc3ccccc23)s1
InChIInChI=1S/C24H24N4OS2/c1-4-21(31-24-26-15(2)12-16(3)27-24)22(29)28-23-25-14-19(30-23)13-18-10-7-9-17-8-5-6-11-20(17)18/h5-12,14,21H,4,13H2,1-3H3,(H,25,28,29)
InChIKeyRIYAFWPAZMSZDI-UHFFFAOYSA-N
MW448.62 g/mol
LogP5.80
Rot. Bonds7

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]butanamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]butanamide (PubChem CID 127028125) has the molecular formula C24H24N4OS2 and a molecular weight of 448.62 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]butanamide
PubChem CID127028125
Molecular FormulaC24H24N4OS2
Molecular Weight448.62 g/mol
Exact Mass448.14
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]butanamide
SMILESCCC(Sc1nc(C)cc(C)n1)C(=O)Nc1ncc(Cc2cccc3ccccc23)s1
InChIInChI=1S/C24H24N4OS2/c1-4-21(31-24-26-15(2)12-16(3)27-24)22(29)28-23-25-14-19(30-23)13-18-10-7-9-17-8-5-6-11-20(17)18/h5-12,14,21H,4,13H2,1-3H3,(H,25,28,29)
InChIKeyRIYAFWPAZMSZDI-UHFFFAOYSA-N
XLogP5.80
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.62
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]butanamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]butanamide (CID 127028125) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]butanamide is CCC(Sc1nc(C)cc(C)n1)C(=O)Nc1ncc(Cc2cccc3ccccc23)s1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]butanamide?
The InChIKey is RIYAFWPAZMSZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS2/c1-4-21(31-24-26-15(2)12-16(3)27-24)22(29)28-23-25-14-19(30-23)13-18-10-7-9-17-8-5-6-11-20(17)18/h5-12,14,21H,4,13H2,1-3H3,(H,25,28,29).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]butanamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 448.62 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 127028125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).