1-cyclohexylethyl 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate

C17H22N2O3S2 — CID 91641820

IUPAC1-cyclohexylethyl 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate
SMILESCC(OC(=O)CSCc1cc(=O)n2ccsc2n1)C1CCCCC1
InChIInChI=1S/C17H22N2O3S2/c1-12(13-5-3-2-4-6-13)22-16(21)11-23-10-14-9-15(20)19-7-8-24-17(19)18-14/h7-9,12-13H,2-6,10-11H2,1H3
InChIKeyXIVUIFLWKWXNPY-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.50
Rot. Bonds6

About 1-cyclohexylethyl 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate

1-cyclohexylethyl 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate (PubChem CID 91641820) has the molecular formula C17H22N2O3S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-cyclohexylethyl 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Name1-cyclohexylethyl 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate
PubChem CID91641820
Molecular FormulaC17H22N2O3S2
Molecular Weight366.51 g/mol
Exact Mass366.11
IUPAC Name1-cyclohexylethyl 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate
SMILESCC(OC(=O)CSCc1cc(=O)n2ccsc2n1)C1CCCCC1
InChIInChI=1S/C17H22N2O3S2/c1-12(13-5-3-2-4-6-13)22-16(21)11-23-10-14-9-15(20)19-7-8-24-17(19)18-14/h7-9,12-13H,2-6,10-11H2,1H3
InChIKeyXIVUIFLWKWXNPY-UHFFFAOYSA-N
XLogP3.50
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dicyclohexyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 8012145
7-[[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51168926
N-[2-(cycloheptylamino)ethyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide;hydrochloride
CID 119620148
N-methyl-N-(2-methylcyclohexyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 134020410
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739261
7-(3-aminobutylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66232840
N-(1-aminopropan-2-yl)-N-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 119582961
[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate
CID 124741710
N-ethyl-N-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 134063399
7-[[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 119411015
3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
CID 66137594
7-[[cyclohexyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 4238274

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylethyl 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate?
The IUPAC name of 1-cyclohexylethyl 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate (CID 91641820) is 1-cyclohexylethyl 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate.
What is the SMILES notation for 1-cyclohexylethyl 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate?
The canonical SMILES for 1-cyclohexylethyl 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate is CC(OC(=O)CSCc1cc(=O)n2ccsc2n1)C1CCCCC1.
What is the InChIKey of 1-cyclohexylethyl 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate?
The InChIKey is XIVUIFLWKWXNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S2/c1-12(13-5-3-2-4-6-13)22-16(21)11-23-10-14-9-15(20)19-7-8-24-17(19)18-14/h7-9,12-13H,2-6,10-11H2,1H3.
What are the key properties of 1-cyclohexylethyl 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate?
1-cyclohexylethyl 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate has a molecular weight of 366.51 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylethyl 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate is sourced from PubChem (CID 91641820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).