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

C26H22N6O3S2 — CID 146269102

IUPACN-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide
SMILESCOc1cccc(-c2csc(NC(=O)CSc3nc4nccnc4c(=O)n3CCc3ccccc3)n2)c1
InChIInChI=1S/C26H22N6O3S2/c1-35-19-9-5-8-18(14-19)20-15-36-25(29-20)30-21(33)16-37-26-31-23-22(27-11-12-28-23)24(34)32(26)13-10-17-6-3-2-4-7-17/h2-9,11-12,14-15H,10,13,16H2,1H3,(H,29,30,33)
InChIKeyBZYLCFSUBYDFRN-UHFFFAOYSA-N
MW530.64 g/mol
LogP4.29
Rot. Bonds9

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

N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide (PubChem CID 146269102) has the molecular formula C26H22N6O3S2 and a molecular weight of 530.64 g/mol. Its IUPAC name is N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide
PubChem CID146269102
Molecular FormulaC26H22N6O3S2
Molecular Weight530.64 g/mol
Exact Mass530.12
IUPAC NameN-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide
SMILESCOc1cccc(-c2csc(NC(=O)CSc3nc4nccnc4c(=O)n3CCc3ccccc3)n2)c1
InChIInChI=1S/C26H22N6O3S2/c1-35-19-9-5-8-18(14-19)20-15-36-25(29-20)30-21(33)16-37-26-31-23-22(27-11-12-28-23)24(34)32(26)13-10-17-6-3-2-4-7-17/h2-9,11-12,14-15H,10,13,16H2,1H3,(H,29,30,33)
InChIKeyBZYLCFSUBYDFRN-UHFFFAOYSA-N
XLogP4.29
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide?
The IUPAC name of N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide (CID 146269102) is N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide is COc1cccc(-c2csc(NC(=O)CSc3nc4nccnc4c(=O)n3CCc3ccccc3)n2)c1.
What is the InChIKey of N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide?
The InChIKey is BZYLCFSUBYDFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3S2/c1-35-19-9-5-8-18(14-19)20-15-36-25(29-20)30-21(33)16-37-26-31-23-22(27-11-12-28-23)24(34)32(26)13-10-17-6-3-2-4-7-17/h2-9,11-12,14-15H,10,13,16H2,1H3,(H,29,30,33).
What are the key properties of N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide?
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide has a molecular weight of 530.64 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide is sourced from PubChem (CID 146269102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).