2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide

C20H21FN4OS2 — CID 7402483

IUPAC2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)CSc1ncnc2c(-c3ccc(F)cc3)nsc12
InChIInChI=1S/C20H21FN4OS2/c1-12-4-2-3-5-15(12)24-16(26)10-27-20-19-18(22-11-23-20)17(25-28-19)13-6-8-14(21)9-7-13/h6-9,11-12,15H,2-5,10H2,1H3,(H,24,26)/t12-,15-/m1/s1
InChIKeyMUKYFAXMEFAQCP-IUODEOHRSA-N
MW416.55 g/mol
LogP4.68
Rot. Bonds5

About 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide

2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide (PubChem CID 7402483) has the molecular formula C20H21FN4OS2 and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
PubChem CID7402483
Molecular FormulaC20H21FN4OS2
Molecular Weight416.55 g/mol
Exact Mass416.11
IUPAC Name2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)CSc1ncnc2c(-c3ccc(F)cc3)nsc12
InChIInChI=1S/C20H21FN4OS2/c1-12-4-2-3-5-15(12)24-16(26)10-27-20-19-18(22-11-23-20)17(25-28-19)13-6-8-14(21)9-7-13/h6-9,11-12,15H,2-5,10H2,1H3,(H,24,26)/t12-,15-/m1/s1
InChIKeyMUKYFAXMEFAQCP-IUODEOHRSA-N
XLogP4.68
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-[[3-(4-methylphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1453078
methyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate
CID 860819
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7239451
N-(2-ethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1150048
N-(2,5-dimethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1150054
benzyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate
CID 3177741
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 3177737
ethyl 3-[[2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
CID 1150088
3-(4-fluorophenyl)-7-[[(2R)-oxolan-2-yl]methylsulfanyl]-[1,2]thiazolo[4,5-d]pyrimidine
CID 51670956
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 3137198
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]ethanone
CID 1150059
2-[[3-(4-methylphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1453072

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide (CID 7402483) is 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide is C[C@@H]1CCCC[C@H]1NC(=O)CSc1ncnc2c(-c3ccc(F)cc3)nsc12.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The InChIKey is MUKYFAXMEFAQCP-IUODEOHRSA-N. The full InChI is InChI=1S/C20H21FN4OS2/c1-12-4-2-3-5-15(12)24-16(26)10-27-20-19-18(22-11-23-20)17(25-28-19)13-6-8-14(21)9-7-13/h6-9,11-12,15H,2-5,10H2,1H3,(H,24,26)/t12-,15-/m1/s1.
What are the key properties of 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide has a molecular weight of 416.55 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 7402483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).