1-[(3S)-3-[[6-(1,3-thiazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone

C14H16N4OS — CID 125009942

IUPAC1-[(3S)-3-[[6-(1,3-thiazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](Cc2cc(-c3nccs3)ncn2)C1
InChIInChI=1S/C14H16N4OS/c1-10(19)18-4-2-11(8-18)6-12-7-13(17-9-16-12)14-15-3-5-20-14/h3,5,7,9,11H,2,4,6,8H2,1H3/t11-/m0/s1
InChIKeyVFZAYHTVCHVWIY-NSHDSACASA-N
MW288.38 g/mol
LogP2.01
Rot. Bonds3

About 1-[(3S)-3-[[6-(1,3-thiazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone

1-[(3S)-3-[[6-(1,3-thiazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 125009942) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 1-[(3S)-3-[[6-(1,3-thiazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[[6-(1,3-thiazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone
PubChem CID125009942
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name1-[(3S)-3-[[6-(1,3-thiazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](Cc2cc(-c3nccs3)ncn2)C1
InChIInChI=1S/C14H16N4OS/c1-10(19)18-4-2-11(8-18)6-12-7-13(17-9-16-12)14-15-3-5-20-14/h3,5,7,9,11H,2,4,6,8H2,1H3/t11-/m0/s1
InChIKeyVFZAYHTVCHVWIY-NSHDSACASA-N
XLogP2.01
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[6-(1,3-thiazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[[6-(1,3-thiazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone (CID 125009942) is 1-[(3S)-3-[[6-(1,3-thiazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[[6-(1,3-thiazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[[6-(1,3-thiazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@@H](Cc2cc(-c3nccs3)ncn2)C1.
What is the InChIKey of 1-[(3S)-3-[[6-(1,3-thiazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is VFZAYHTVCHVWIY-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N4OS/c1-10(19)18-4-2-11(8-18)6-12-7-13(17-9-16-12)14-15-3-5-20-14/h3,5,7,9,11H,2,4,6,8H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-[[6-(1,3-thiazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone?
1-[(3S)-3-[[6-(1,3-thiazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 288.38 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[6-(1,3-thiazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 125009942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).