6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C16H20N4O2S2 — CID 26232576

IUPAC6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESC=CCn1c(=S)sc2c(=O)n(CC(=O)N3CCC(C)CC3)cnc21
InChIInChI=1S/C16H20N4O2S2/c1-3-6-20-14-13(24-16(20)23)15(22)19(10-17-14)9-12(21)18-7-4-11(2)5-8-18/h3,10-11H,1,4-9H2,2H3
InChIKeyBPSMGMTYYCJUQA-UHFFFAOYSA-N
MW364.50 g/mol
LogP2.43
Rot. Bonds4

About 6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 26232576) has the molecular formula C16H20N4O2S2 and a molecular weight of 364.50 g/mol. Its IUPAC name is 6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID26232576
Molecular FormulaC16H20N4O2S2
Molecular Weight364.50 g/mol
Exact Mass364.10
IUPAC Name6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESC=CCn1c(=S)sc2c(=O)n(CC(=O)N3CCC(C)CC3)cnc21
InChIInChI=1S/C16H20N4O2S2/c1-3-6-20-14-13(24-16(20)23)15(22)19(10-17-14)9-12(21)18-7-4-11(2)5-8-18/h3,10-11H,1,4-9H2,2H3
InChIKeyBPSMGMTYYCJUQA-UHFFFAOYSA-N
XLogP2.43
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 26232576) is 6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is C=CCn1c(=S)sc2c(=O)n(CC(=O)N3CCC(C)CC3)cnc21.
What is the InChIKey of 6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is BPSMGMTYYCJUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S2/c1-3-6-20-14-13(24-16(20)23)15(22)19(10-17-14)9-12(21)18-7-4-11(2)5-8-18/h3,10-11H,1,4-9H2,2H3.
What are the key properties of 6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 364.50 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 26232576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).