N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide

C25H19FN6O2S2 — CID 146269112

IUPACN-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1nc(-c2cccc(F)c2)cs1
InChIInChI=1S/C25H19FN6O2S2/c26-18-8-4-7-17(13-18)19-14-35-24(29-19)30-20(33)15-36-25-31-22-21(27-10-11-28-22)23(34)32(25)12-9-16-5-2-1-3-6-16/h1-8,10-11,13-14H,9,12,15H2,(H,29,30,33)
InChIKeyWEUBYMJEKRSRHZ-UHFFFAOYSA-N
MW518.60 g/mol
LogP4.42
Rot. Bonds8

About N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide

N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide (PubChem CID 146269112) has the molecular formula C25H19FN6O2S2 and a molecular weight of 518.60 g/mol. Its IUPAC name is N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide
PubChem CID146269112
Molecular FormulaC25H19FN6O2S2
Molecular Weight518.60 g/mol
Exact Mass518.10
IUPAC NameN-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1nc(-c2cccc(F)c2)cs1
InChIInChI=1S/C25H19FN6O2S2/c26-18-8-4-7-17(13-18)19-14-35-24(29-19)30-20(33)15-36-25-31-22-21(27-10-11-28-22)23(34)32(25)12-9-16-5-2-1-3-6-16/h1-8,10-11,13-14H,9,12,15H2,(H,29,30,33)
InChIKeyWEUBYMJEKRSRHZ-UHFFFAOYSA-N
XLogP4.42
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide?
The IUPAC name of N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide (CID 146269112) is N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide is O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1nc(-c2cccc(F)c2)cs1.
What is the InChIKey of N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide?
The InChIKey is WEUBYMJEKRSRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O2S2/c26-18-8-4-7-17(13-18)19-14-35-24(29-19)30-20(33)15-36-25-31-22-21(27-10-11-28-22)23(34)32(25)12-9-16-5-2-1-3-6-16/h1-8,10-11,13-14H,9,12,15H2,(H,29,30,33).
What are the key properties of N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide?
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide has a molecular weight of 518.60 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide is sourced from PubChem (CID 146269112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).