N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide

C21H21FN4O2S — CID 50841528

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESO=C(Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O)NCCC1=CCCCC1
InChIInChI=1S/C21H21FN4O2S/c22-16-8-6-15(7-9-16)18-19-20(29-25-18)21(28)26(13-24-19)12-17(27)23-11-10-14-4-2-1-3-5-14/h4,6-9,13H,1-3,5,10-12H2,(H,23,27)
InChIKeyOUHSRGQKKKVEAH-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.67
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 50841528) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID50841528
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESO=C(Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O)NCCC1=CCCCC1
InChIInChI=1S/C21H21FN4O2S/c22-16-8-6-15(7-9-16)18-19-20(29-25-18)21(28)26(13-24-19)12-17(27)23-11-10-14-4-2-1-3-5-14/h4,6-9,13H,1-3,5,10-12H2,(H,23,27)
InChIKeyOUHSRGQKKKVEAH-UHFFFAOYSA-N
XLogP3.67
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841575
N-[(2S)-butan-2-yl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 92899084
N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 23826961
2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 22334767
2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 50841577
N-[(2,3-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841437
N-(4-bromo-2-fluorophenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841770
N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 2138499
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50926892
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide
CID 22334914
N-cyclopentyl-2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841573
N-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841554

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 50841528) is N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is O=C(Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is OUHSRGQKKKVEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c22-16-8-6-15(7-9-16)18-19-20(29-25-18)21(28)26(13-24-19)12-17(27)23-11-10-14-4-2-1-3-5-14/h4,6-9,13H,1-3,5,10-12H2,(H,23,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 412.49 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 50841528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).