N-(3-methylbutyl)-2-[5-methyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

C23H25N5O3S — CID 50786676

IUPACN-(3-methylbutyl)-2-[5-methyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1ccccc1-c1noc(-c2sc3ncn(CC(=O)NCCC(C)C)c(=O)c3c2C)n1
InChIInChI=1S/C23H25N5O3S/c1-13(2)9-10-24-17(29)11-28-12-25-22-18(23(28)30)15(4)19(32-22)21-26-20(27-31-21)16-8-6-5-7-14(16)3/h5-8,12-13H,9-11H2,1-4H3,(H,24,29)
InChIKeyJPPUUDFESXKESI-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.95
Rot. Bonds7

About N-(3-methylbutyl)-2-[5-methyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

N-(3-methylbutyl)-2-[5-methyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 50786676) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-[5-methyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-[5-methyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID50786676
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC NameN-(3-methylbutyl)-2-[5-methyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1ccccc1-c1noc(-c2sc3ncn(CC(=O)NCCC(C)C)c(=O)c3c2C)n1
InChIInChI=1S/C23H25N5O3S/c1-13(2)9-10-24-17(29)11-28-12-25-22-18(23(28)30)15(4)19(32-22)21-26-20(27-31-21)16-8-6-5-7-14(16)3/h5-8,12-13H,9-11H2,1-4H3,(H,24,29)
InChIKeyJPPUUDFESXKESI-UHFFFAOYSA-N
XLogP3.95
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-butan-2-yl-2-[5-methyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786654
5-methyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 50786610
2-[5-methyl-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylphenyl)acetamide
CID 50786744
2-[5-methyl-4-oxo-6-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 50786497
2-[5-methyl-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 50786860
2-[6-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 50786804
2-[5-methyl-4-oxo-6-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 50786153
N-(2,6-dimethylphenyl)-2-[5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786723
N-(5-chloro-2-methylphenyl)-2-[5-methyl-4-oxo-6-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786475
N-(2,3-dimethylphenyl)-2-[5-methyl-4-oxo-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786591
N-[2-(3-methylbutoxy)ethyl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 55882547
N-[(2S)-butan-2-yl]-2-[6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 95050213

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-[5-methyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-(3-methylbutyl)-2-[5-methyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 50786676) is N-(3-methylbutyl)-2-[5-methyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-(3-methylbutyl)-2-[5-methyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-(3-methylbutyl)-2-[5-methyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is Cc1ccccc1-c1noc(-c2sc3ncn(CC(=O)NCCC(C)C)c(=O)c3c2C)n1.
What is the InChIKey of N-(3-methylbutyl)-2-[5-methyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is JPPUUDFESXKESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-13(2)9-10-24-17(29)11-28-12-25-22-18(23(28)30)15(4)19(32-22)21-26-20(27-31-21)16-8-6-5-7-14(16)3/h5-8,12-13H,9-11H2,1-4H3,(H,24,29).
What are the key properties of N-(3-methylbutyl)-2-[5-methyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
N-(3-methylbutyl)-2-[5-methyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 451.55 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-[5-methyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 50786676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).