4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane

C11H14N4OS2 — CID 139355711

IUPAC4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane
SMILESCSc1nc2ncnc(N3CCCOCC3)c2s1
InChIInChI=1S/C11H14N4OS2/c1-17-11-14-9-8(18-11)10(13-7-12-9)15-3-2-5-16-6-4-15/h7H,2-6H2,1H3
InChIKeySHEKIJVCEHQEND-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.03
Rot. Bonds2

About 4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane

4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane (PubChem CID 139355711) has the molecular formula C11H14N4OS2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane
PubChem CID139355711
Molecular FormulaC11H14N4OS2
Molecular Weight282.39 g/mol
Exact Mass282.06
IUPAC Name4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane
SMILESCSc1nc2ncnc(N3CCCOCC3)c2s1
InChIInChI=1S/C11H14N4OS2/c1-17-11-14-9-8(18-11)10(13-7-12-9)15-3-2-5-16-6-4-15/h7H,2-6H2,1H3
InChIKeySHEKIJVCEHQEND-UHFFFAOYSA-N
XLogP2.03
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]phenol
CID 133426611
5-methyl-3-[[4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 133342848
7-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 133354561
methyl 3-methyl-1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-3-carboxylate
CID 133430325
2-methylsulfanyl-7-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine
CID 133431691
4-(4-methylsulfanylthieno[3,2-d]pyrimidin-7-yl)morpholine
CID 146460550
2-[(2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetonitrile
CID 95920792
N-ethyl-5-methyl-6-(1,4-oxazepan-4-yl)pyrimidin-4-amine
CID 80823280
4,6-dimorpholin-4-ylpyrimidin-5-amine
CID 19137612
4-[[benzyl-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]methyl]oxan-4-ol
CID 133443900
4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)morpholine
CID 130636649
(2-methylsulfanyl-1,3-thiazol-4-yl)-(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
CID 70721103

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane?
The IUPAC name of 4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane (CID 139355711) is 4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane.
What is the SMILES notation for 4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane?
The canonical SMILES for 4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane is CSc1nc2ncnc(N3CCCOCC3)c2s1.
What is the InChIKey of 4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane?
The InChIKey is SHEKIJVCEHQEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS2/c1-17-11-14-9-8(18-11)10(13-7-12-9)15-3-2-5-16-6-4-15/h7H,2-6H2,1H3.
What are the key properties of 4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane?
4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane has a molecular weight of 282.39 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane is sourced from PubChem (CID 139355711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).