2-[5-[2-(3,5-dimethyl-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C20H24FN5O4S — CID 165014566

IUPAC2-[5-[2-(3,5-dimethyl-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3c(C)nsc3C)cc2F)c1=O
InChIInChI=1S/C20H24FN5O4S/c1-6-25-17(9-27)23-26(20(25)29)18-15(21)7-14(19(22-18)30-10(2)3)16(28)8-13-11(4)24-31-12(13)5/h7,10,27H,6,8-9H2,1-5H3
InChIKeyKFKDAWQIEUMRAP-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.37
Rot. Bonds8

About 2-[5-[2-(3,5-dimethyl-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-[5-[2-(3,5-dimethyl-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 165014566) has the molecular formula C20H24FN5O4S and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[5-[2-(3,5-dimethyl-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[5-[2-(3,5-dimethyl-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID165014566
Molecular FormulaC20H24FN5O4S
Molecular Weight449.51 g/mol
Exact Mass449.15
IUPAC Name2-[5-[2-(3,5-dimethyl-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3c(C)nsc3C)cc2F)c1=O
InChIInChI=1S/C20H24FN5O4S/c1-6-25-17(9-27)23-26(20(25)29)18-15(21)7-14(19(22-18)30-10(2)3)16(28)8-13-11(4)24-31-12(13)5/h7,10,27H,6,8-9H2,1-5H3
InChIKeyKFKDAWQIEUMRAP-UHFFFAOYSA-N
XLogP2.37
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[2-(3,5-dimethyl-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3,5-dimethyl-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[5-[2-(3,5-dimethyl-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 165014566) is 2-[5-[2-(3,5-dimethyl-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[5-[2-(3,5-dimethyl-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[5-[2-(3,5-dimethyl-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3c(C)nsc3C)cc2F)c1=O.
What is the InChIKey of 2-[5-[2-(3,5-dimethyl-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is KFKDAWQIEUMRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O4S/c1-6-25-17(9-27)23-26(20(25)29)18-15(21)7-14(19(22-18)30-10(2)3)16(28)8-13-11(4)24-31-12(13)5/h7,10,27H,6,8-9H2,1-5H3.
What are the key properties of 2-[5-[2-(3,5-dimethyl-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
2-[5-[2-(3,5-dimethyl-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 449.51 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3,5-dimethyl-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 165014566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).