N-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide

C20H21FN4O3S — CID 53153067

IUPACN-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide
SMILESO=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2nscc21)NC1CCCCC1
InChIInChI=1S/C20H21FN4O3S/c21-14-8-6-13(7-9-14)10-25-19(27)18-16(12-29-23-18)24(20(25)28)11-17(26)22-15-4-2-1-3-5-15/h6-9,12,15H,1-5,10-11H2,(H,22,26)
InChIKeyVVKPOHZBLQMXQE-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.26
Rot. Bonds5

About N-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide

N-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide (PubChem CID 53153067) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is N-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide
PubChem CID53153067
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC NameN-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide
SMILESO=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2nscc21)NC1CCCCC1
InChIInChI=1S/C20H21FN4O3S/c21-14-8-6-13(7-9-14)10-25-19(27)18-16(12-29-23-18)24(20(25)28)11-17(26)22-15-4-2-1-3-5-15/h6-9,12,15H,1-5,10-11H2,(H,22,26)
InChIKeyVVKPOHZBLQMXQE-UHFFFAOYSA-N
XLogP2.26
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide?
The IUPAC name of N-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide (CID 53153067) is N-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide is O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2nscc21)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide?
The InChIKey is VVKPOHZBLQMXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c21-14-8-6-13(7-9-14)10-25-19(27)18-16(12-29-23-18)24(20(25)28)11-17(26)22-15-4-2-1-3-5-15/h6-9,12,15H,1-5,10-11H2,(H,22,26).
What are the key properties of N-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide?
N-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide has a molecular weight of 416.48 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 53153067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).