7-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C15H19N3O2S2 — CID 51168938

IUPAC7-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(CSCc1cc(=O)n2ccsc2n1)N1CCCCCC1
InChIInChI=1S/C15H19N3O2S2/c19-13-9-12(16-15-18(13)7-8-22-15)10-21-11-14(20)17-5-3-1-2-4-6-17/h7-9H,1-6,10-11H2
InChIKeyOUENFSYWPDLCLB-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.39
Rot. Bonds4

About 7-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 51168938) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 7-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID51168938
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC Name7-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(CSCc1cc(=O)n2ccsc2n1)N1CCCCCC1
InChIInChI=1S/C15H19N3O2S2/c19-13-9-12(16-15-18(13)7-8-22-15)10-21-11-14(20)17-5-3-1-2-4-6-17/h7-9H,1-6,10-11H2
InChIKeyOUENFSYWPDLCLB-UHFFFAOYSA-N
XLogP2.39
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 51168938) is 7-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=C(CSCc1cc(=O)n2ccsc2n1)N1CCCCCC1.
What is the InChIKey of 7-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is OUENFSYWPDLCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c19-13-9-12(16-15-18(13)7-8-22-15)10-21-11-14(20)17-5-3-1-2-4-6-17/h7-9H,1-6,10-11H2.
What are the key properties of 7-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 337.47 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 51168938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).